1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C34H35N5O4S2 — CID 4127526

IUPAC1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(C(=O)CSc3nc4ccccc4s3)c3c(C)n(C)n(-c4ccccc4)c3=O)CCCCC2)cc1
InChIInChI=1S/C34H35N5O4S2/c1-23-30(31(41)39(37(23)2)25-12-6-4-7-13-25)38(29(40)22-44-33-36-27-14-8-9-15-28(27)45-33)34(20-10-5-11-21-34)32(42)35-24-16-18-26(43-3)19-17-24/h4,6-9,12-19H,5,10-11,20-22H2,1-3H3,(H,35,42)
InChIKeyCSCMNYYGJZUQRC-UHFFFAOYSA-N
MW641.82 g/mol
LogP6.57
Rot. Bonds9

About 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 4127526) has the molecular formula C34H35N5O4S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID4127526
Molecular FormulaC34H35N5O4S2
Molecular Weight641.82 g/mol
Exact Mass641.21
IUPAC Name1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(C(=O)CSc3nc4ccccc4s3)c3c(C)n(C)n(-c4ccccc4)c3=O)CCCCC2)cc1
InChIInChI=1S/C34H35N5O4S2/c1-23-30(31(41)39(37(23)2)25-12-6-4-7-13-25)38(29(40)22-44-33-36-27-14-8-9-15-28(27)45-33)34(20-10-5-11-21-34)32(42)35-24-16-18-26(43-3)19-17-24/h4,6-9,12-19H,5,10-11,20-22H2,1-3H3,(H,35,42)
InChIKeyCSCMNYYGJZUQRC-UHFFFAOYSA-N
XLogP6.57
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
1-[(2-acetamidoacetyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-cyclopentylcyclohexane-1-carboxamide
CID 3237375
1-(N-(2-acetamidoacetyl)anilino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 5222480
N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 3426528
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 2460589
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9371504
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 4127526) is 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(C(=O)CSc3nc4ccccc4s3)c3c(C)n(C)n(-c4ccccc4)c3=O)CCCCC2)cc1.
What is the InChIKey of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is CSCMNYYGJZUQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4S2/c1-23-30(31(41)39(37(23)2)25-12-6-4-7-13-25)38(29(40)22-44-33-36-27-14-8-9-15-28(27)45-33)34(20-10-5-11-21-34)32(42)35-24-16-18-26(43-3)19-17-24/h4,6-9,12-19H,5,10-11,20-22H2,1-3H3,(H,35,42).
What are the key properties of 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 641.82 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 4127526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).