tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

C70H80F2N8O13S3 — CID 87866080

IUPACtert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)S1(=O)=O.CCCCN1C(=O)C(Nc2ccc(OC(F)F)cc2)=C(c2ccccc2)S1(=O)=O.CCCCN1C(=O)C(Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C27H33N3O5S.C23H27N3O4S.C20H20F2N2O4S/c1-5-6-15-30-25(31)23(24(36(30,33)34)19-10-8-7-9-11-19)28-22-13-12-21-18-29(16-14-20(21)17-22)26(32)35-27(2,3)4;1-2-3-13-26-23(27)21(22(31(26,28)29)18-7-5-4-6-8-18)24-19-9-11-20(12-10-19)25-14-16-30-17-15-25;1-2-3-13-24-19(25)17(18(29(24,26)27)14-7-5-4-6-8-14)23-15-9-11-16(12-10-15)28-20(21)22/h7-13,17,28H,5-6,14-16,18H2,1-4H3;4-12,24H,2-3,13-17H2,1H3;4-12,20,23H,2-3,13H2,1H3
InChIKeyJAWSMSAPLGDIMW-UHFFFAOYSA-N
MW1375.65 g/mol
LogP12.05
Rot. Bonds21

About tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one

tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (PubChem CID 87866080) has the molecular formula C70H80F2N8O13S3 and a molecular weight of 1375.65 g/mol. Its IUPAC name is tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.

Molecular Properties

Compound Nametert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
PubChem CID87866080
Molecular FormulaC70H80F2N8O13S3
Molecular Weight1375.65 g/mol
Exact Mass1374.50
IUPAC Nametert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
SMILESCCCCN1C(=O)C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)S1(=O)=O.CCCCN1C(=O)C(Nc2ccc(OC(F)F)cc2)=C(c2ccccc2)S1(=O)=O.CCCCN1C(=O)C(Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)=C(c2ccccc2)S1(=O)=O
InChIInChI=1S/C27H33N3O5S.C23H27N3O4S.C20H20F2N2O4S/c1-5-6-15-30-25(31)23(24(36(30,33)34)19-10-8-7-9-11-19)28-22-13-12-21-18-29(16-14-20(21)17-22)26(32)35-27(2,3)4;1-2-3-13-26-23(27)21(22(31(26,28)29)18-7-5-4-6-8-18)24-19-9-11-20(12-10-19)25-14-16-30-17-15-25;1-2-3-13-24-19(25)17(18(29(24,26)27)14-7-5-4-6-8-14)23-15-9-11-16(12-10-15)28-20(21)22/h7-13,17,28H,5-6,14-16,18H2,1-4H3;4-12,24H,2-3,13-17H2,1H3;4-12,20,23H,2-3,13H2,1H3
InChIKeyJAWSMSAPLGDIMW-UHFFFAOYSA-N
XLogP12.05
TPSA250.68 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.65
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazole-3-thione
CID 11597324
2-butyl-5-(3-chlorophenyl)-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-1,2-thiazol-3-one
CID 11655461
tert-butyl 5-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-1-benzofuran-2-carboxylate
CID 11496938
2-tert-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one
CID 11503113
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59333839
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118017295
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The IUPAC name of tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one (CID 87866080) is tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one.
What is the SMILES notation for tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The canonical SMILES for tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is CCCCN1C(=O)C(Nc2ccc(N3CCOCC3)cc2)=C(c2ccccc2)S1(=O)=O.CCCCN1C(=O)C(Nc2ccc(OC(F)F)cc2)=C(c2ccccc2)S1(=O)=O.CCCCN1C(=O)C(Nc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)=C(c2ccccc2)S1(=O)=O.
What is the InChIKey of tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
The InChIKey is JAWSMSAPLGDIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S.C23H27N3O4S.C20H20F2N2O4S/c1-5-6-15-30-25(31)23(24(36(30,33)34)19-10-8-7-9-11-19)28-22-13-12-21-18-29(16-14-20(21)17-22)26(32)35-27(2,3)4;1-2-3-13-26-23(27)21(22(31(26,28)29)18-7-5-4-6-8-18)24-19-9-11-20(12-10-19)25-14-16-30-17-15-25;1-2-3-13-24-19(25)17(18(29(24,26)27)14-7-5-4-6-8-14)23-15-9-11-16(12-10-15)28-20(21)22/h7-13,17,28H,5-6,14-16,18H2,1-4H3;4-12,24H,2-3,13-17H2,1H3;4-12,20,23H,2-3,13H2,1H3.
What are the key properties of tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one?
tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one has a molecular weight of 1375.65 g/mol, XLogP of 12.05, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-butyl-4-[4-(difluoromethoxy)anilino]-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;2-butyl-4-(4-morpholin-4-ylanilino)-1,1-dioxo-5-phenyl-1,2-thiazol-3-one is sourced from PubChem (CID 87866080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).