2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide

C165H179N53O22S18 — CID 157054846

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC=C1N(C)C(=O)c2c(ncn2CC(=O)Cc2nnc(CCCCc3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)s3)s2)N1C.CC(C)OC(=O)Nc1nnc(CCS(=O)(=O)CCc2nnc(NC(=O)OC(C)C)s2)s1.CN(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)N(C)c3ccccc3)s2)s1)c1ccccc1.O=C(CCc1ccccc1)Nc1nnc(CCCCCc2nnc(NC(=O)CCc3ccccc3)s2)s1.O=C(Cc1ccccc1)Nc1nnc(CCS(=O)CCc2nnc(NC(=O)Cc3ccccc3)s2)s1.O=C(Cc1ccccc1)Nc1nnc(CSCc2nnc(NC(=O)Cc3ccccc3)s2)s1.O=C(Cc1ccccn1)Nc1nnc(CC/C=C/CCc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIInChI=1S/C28H31N13O5S2.C27H30N6O2S2.C24H26N8O2S3.C24H24N8O2S2.C24H24N6O3S3.C22H20N6O2S3.C16H24N6O6S3/c1-15-36(2)23-21(25(44)37(15)3)40(13-29-23)11-16(42)10-20-34-32-18(47-20)8-6-7-9-19-33-35-27(48-19)31-17(43)12-41-14-30-24-22(41)26(45)39(5)28(46)38(24)4;34-22(18-16-20-10-4-1-5-11-20)28-26-32-30-24(36-26)14-8-3-9-15-25-31-33-27(37-25)29-23(35)19-17-21-12-6-2-7-13-21;1-31(17-9-5-3-6-10-17)23(33)25-21-29-27-19(36-21)13-15-35-16-14-20-28-30-22(37-20)26-24(34)32(2)18-11-7-4-8-12-18;33-19(15-17-9-5-7-13-25-17)27-23-31-29-21(35-23)11-3-1-2-4-12-22-30-32-24(36-22)28-20(34)16-18-10-6-8-14-26-18;31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-36(33)14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18;29-17(11-15-7-3-1-4-8-15)23-21-27-25-19(32-21)13-31-14-20-26-28-22(33-20)24-18(30)12-16-9-5-2-6-10-16;1-9(2)27-15(23)17-13-21-19-11(29-13)5-7-31(25,26)8-6-12-20-22-14(30-12)18-16(24)28-10(3)4/h13-14H,1,6-12H2,2-5H3,(H,31,35,43);1-2,4-7,10-13H,3,8-9,14-19H2,(H,28,32,34)(H,29,33,35);3-12H,13-16H2,1-2H3,(H,25,29,33)(H,26,30,34);1-2,5-10,13-14H,3-4,11-12,15-16H2,(H,27,31,33)(H,28,32,34);1-10H,11-16H2,(H,25,29,31)(H,26,30,32);1-10H,11-14H2,(H,23,27,29)(H,24,28,30);9-10H,5-8H2,1-4H3,(H,17,21,23)(H,18,22,24)/b;;;2-1+;;;
InChIKeyAAQACQJJKASOLE-OAXLMWCGSA-N
MW3833.80 g/mol
LogP24.71
Rot. Bonds80

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 157054846) has the molecular formula C165H179N53O22S18 and a molecular weight of 3833.80 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID157054846
Molecular FormulaC165H179N53O22S18
Molecular Weight3833.80 g/mol
Exact Mass3829.95
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC=C1N(C)C(=O)c2c(ncn2CC(=O)Cc2nnc(CCCCc3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)s3)s2)N1C.CC(C)OC(=O)Nc1nnc(CCS(=O)(=O)CCc2nnc(NC(=O)OC(C)C)s2)s1.CN(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)N(C)c3ccccc3)s2)s1)c1ccccc1.O=C(CCc1ccccc1)Nc1nnc(CCCCCc2nnc(NC(=O)CCc3ccccc3)s2)s1.O=C(Cc1ccccc1)Nc1nnc(CCS(=O)CCc2nnc(NC(=O)Cc3ccccc3)s2)s1.O=C(Cc1ccccc1)Nc1nnc(CSCc2nnc(NC(=O)Cc3ccccc3)s2)s1.O=C(Cc1ccccn1)Nc1nnc(CC/C=C/CCc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIInChI=1S/C28H31N13O5S2.C27H30N6O2S2.C24H26N8O2S3.C24H24N8O2S2.C24H24N6O3S3.C22H20N6O2S3.C16H24N6O6S3/c1-15-36(2)23-21(25(44)37(15)3)40(13-29-23)11-16(42)10-20-34-32-18(47-20)8-6-7-9-19-33-35-27(48-19)31-17(43)12-41-14-30-24-22(41)26(45)39(5)28(46)38(24)4;34-22(18-16-20-10-4-1-5-11-20)28-26-32-30-24(36-26)14-8-3-9-15-25-31-33-27(37-25)29-23(35)19-17-21-12-6-2-7-13-21;1-31(17-9-5-3-6-10-17)23(33)25-21-29-27-19(36-21)13-15-35-16-14-20-28-30-22(37-20)26-24(34)32(2)18-11-7-4-8-12-18;33-19(15-17-9-5-7-13-25-17)27-23-31-29-21(35-23)11-3-1-2-4-12-22-30-32-24(36-22)28-20(34)16-18-10-6-8-14-26-18;31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-36(33)14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18;29-17(11-15-7-3-1-4-8-15)23-21-27-25-19(32-21)13-31-14-20-26-28-22(33-20)24-18(30)12-16-9-5-2-6-10-16;1-9(2)27-15(23)17-13-21-19-11(29-13)5-7-31(25,26)8-6-12-20-22-14(30-12)18-16(24)28-10(3)4/h13-14H,1,6-12H2,2-5H3,(H,31,35,43);1-2,4-7,10-13H,3,8-9,14-19H2,(H,28,32,34)(H,29,33,35);3-12H,13-16H2,1-2H3,(H,25,29,33)(H,26,30,34);1-2,5-10,13-14H,3-4,11-12,15-16H2,(H,27,31,33)(H,28,32,34);1-10H,11-16H2,(H,25,29,31)(H,26,30,32);1-10H,11-14H2,(H,23,27,29)(H,24,28,30);9-10H,5-8H2,1-4H3,(H,17,21,23)(H,18,22,24)/b;;;2-1+;;;
InChIKeyAAQACQJJKASOLE-OAXLMWCGSA-N
XLogP24.71
TPSA961.41 Ų
H-Bond Donors13
H-Bond Acceptors75
Rotatable Bonds80
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003833.80
LogP ≤ 524.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1075

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 157054846) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide is C=C1N(C)C(=O)c2c(ncn2CC(=O)Cc2nnc(CCCCc3nnc(NC(=O)Cn4cnc5c4c(=O)n(C)c(=O)n5C)s3)s2)N1C.CC(C)OC(=O)Nc1nnc(CCS(=O)(=O)CCc2nnc(NC(=O)OC(C)C)s2)s1.CN(C(=O)Nc1nnc(CCSCCc2nnc(NC(=O)N(C)c3ccccc3)s2)s1)c1ccccc1.O=C(CCc1ccccc1)Nc1nnc(CCCCCc2nnc(NC(=O)CCc3ccccc3)s2)s1.O=C(Cc1ccccc1)Nc1nnc(CCS(=O)CCc2nnc(NC(=O)Cc3ccccc3)s2)s1.O=C(Cc1ccccc1)Nc1nnc(CSCc2nnc(NC(=O)Cc3ccccc3)s2)s1.O=C(Cc1ccccn1)Nc1nnc(CC/C=C/CCc2nnc(NC(=O)Cc3ccccn3)s2)s1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is AAQACQJJKASOLE-OAXLMWCGSA-N. The full InChI is InChI=1S/C28H31N13O5S2.C27H30N6O2S2.C24H26N8O2S3.C24H24N8O2S2.C24H24N6O3S3.C22H20N6O2S3.C16H24N6O6S3/c1-15-36(2)23-21(25(44)37(15)3)40(13-29-23)11-16(42)10-20-34-32-18(47-20)8-6-7-9-19-33-35-27(48-19)31-17(43)12-41-14-30-24-22(41)26(45)39(5)28(46)38(24)4;34-22(18-16-20-10-4-1-5-11-20)28-26-32-30-24(36-26)14-8-3-9-15-25-31-33-27(37-25)29-23(35)19-17-21-12-6-2-7-13-21;1-31(17-9-5-3-6-10-17)23(33)25-21-29-27-19(36-21)13-15-35-16-14-20-28-30-22(37-20)26-24(34)32(2)18-11-7-4-8-12-18;33-19(15-17-9-5-7-13-25-17)27-23-31-29-21(35-23)11-3-1-2-4-12-22-30-32-24(36-22)28-20(34)16-18-10-6-8-14-26-18;31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-36(33)14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18;29-17(11-15-7-3-1-4-8-15)23-21-27-25-19(32-21)13-31-14-20-26-28-22(33-20)24-18(30)12-16-9-5-2-6-10-16;1-9(2)27-15(23)17-13-21-19-11(29-13)5-7-31(25,26)8-6-12-20-22-14(30-12)18-16(24)28-10(3)4/h13-14H,1,6-12H2,2-5H3,(H,31,35,43);1-2,4-7,10-13H,3,8-9,14-19H2,(H,28,32,34)(H,29,33,35);3-12H,13-16H2,1-2H3,(H,25,29,33)(H,26,30,34);1-2,5-10,13-14H,3-4,11-12,15-16H2,(H,27,31,33)(H,28,32,34);1-10H,11-16H2,(H,25,29,31)(H,26,30,32);1-10H,11-14H2,(H,23,27,29)(H,24,28,30);9-10H,5-8H2,1-4H3,(H,17,21,23)(H,18,22,24)/b;;;2-1+;;;.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 3833.80 g/mol, XLogP of 24.71, 80 rotatable bonds, 13 hydrogen bond donors, and 75 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[5-[3-(1,3-dimethyl-2-methylidene-6-oxopurin-7-yl)-2-oxopropyl]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;1-methyl-3-[5-[2-[2-[5-[[methyl(phenyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-phenylurea;2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfinyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide;2-phenyl-N-[5-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]acetamide;3-phenyl-N-[5-[5-[5-(3-phenylpropanoylamino)-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]propanamide;propan-2-yl N-[5-[2-[2-[5-(propan-2-yloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfonyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate;2-pyridin-2-yl-N-[5-[(E)-6-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]hex-3-enyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 157054846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).