2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

C62H76N10O12S3 — CID 159191798

IUPAC2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2csc(C(=O)O)n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1.Nc1ccc(-c2ccco2)cc1CC(=O)c1nc(N2CCCCC2)cs1
InChIInChI=1S/C29H36N4O6S.C20H21N3O2S.C13H19N3O4S/c1-28(2,3)38-26(35)30-21-10-9-19(23-8-7-15-37-23)16-20(21)17-22(34)25-31-24(18-40-25)32-11-13-33(14-12-32)27(36)39-29(4,5)6;21-16-7-6-14(18-5-4-10-25-18)11-15(16)12-17(24)20-22-19(13-26-20)23-8-2-1-3-9-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-21-10(14-9)11(17)18/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,30,35);4-7,10-11,13H,1-3,8-9,12,21H2;8H,4-7H2,1-3H3,(H,17,18)
InChIKeyKOEHTMQUHKLOMR-UHFFFAOYSA-N
MW1249.55 g/mol
LogP12.53
Rot. Bonds13

About 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid

2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 159191798) has the molecular formula C62H76N10O12S3 and a molecular weight of 1249.55 g/mol. Its IUPAC name is 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID159191798
Molecular FormulaC62H76N10O12S3
Molecular Weight1249.55 g/mol
Exact Mass1248.48
IUPAC Name2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2csc(C(=O)O)n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1.Nc1ccc(-c2ccco2)cc1CC(=O)c1nc(N2CCCCC2)cs1
InChIInChI=1S/C29H36N4O6S.C20H21N3O2S.C13H19N3O4S/c1-28(2,3)38-26(35)30-21-10-9-19(23-8-7-15-37-23)16-20(21)17-22(34)25-31-24(18-40-25)32-11-13-33(14-12-32)27(36)39-29(4,5)6;21-16-7-6-14(18-5-4-10-25-18)11-15(16)12-17(24)20-22-19(13-26-20)23-8-2-1-3-9-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-21-10(14-9)11(17)18/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,30,35);4-7,10-11,13H,1-3,8-9,12,21H2;8H,4-7H2,1-3H3,(H,17,18)
InChIKeyKOEHTMQUHKLOMR-UHFFFAOYSA-N
XLogP12.53
TPSA269.54 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.55
LogP ≤ 512.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid (CID 159191798) is 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2csc(C(=O)O)n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccco2)cc1CC(=O)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)cs1.Nc1ccc(-c2ccco2)cc1CC(=O)c1nc(N2CCCCC2)cs1.
What is the InChIKey of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is KOEHTMQUHKLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6S.C20H21N3O2S.C13H19N3O4S/c1-28(2,3)38-26(35)30-21-10-9-19(23-8-7-15-37-23)16-20(21)17-22(34)25-31-24(18-40-25)32-11-13-33(14-12-32)27(36)39-29(4,5)6;21-16-7-6-14(18-5-4-10-25-18)11-15(16)12-17(24)20-22-19(13-26-20)23-8-2-1-3-9-23;1-13(2,3)20-12(19)16-6-4-15(5-7-16)9-8-21-10(14-9)11(17)18/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,30,35);4-7,10-11,13H,1-3,8-9,12,21H2;8H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid?
2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 1249.55 g/mol, XLogP of 12.53, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(furan-2-yl)phenyl]-1-(4-piperidin-1-yl-1,3-thiazol-2-yl)ethanone;tert-butyl 4-[2-[2-[5-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 159191798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).