(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C26H27ClN4O2S — CID 92873185

IUPAC(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CS2
InChIInChI=1S/C26H27ClN4O2S/c1-17-23-24(25(33)28-20-7-5-6-8-20)30(15-18-11-13-19(27)14-12-18)22(32)16-34-26(23)31(29-17)21-9-3-2-4-10-21/h2-4,9-14,20,24H,5-8,15-16H2,1H3,(H,28,33)/t24-/m1/s1
InChIKeyAEZZVUGLFHYKSM-XMMPIXPASA-N
MW495.05 g/mol
LogP5.07
Rot. Bonds5

About (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 92873185) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID92873185
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC Name(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCc1nn(-c2ccccc2)c2c1[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CS2
InChIInChI=1S/C26H27ClN4O2S/c1-17-23-24(25(33)28-20-7-5-6-8-20)30(15-18-11-13-19(27)14-12-18)22(32)16-34-26(23)31(29-17)21-9-3-2-4-10-21/h2-4,9-14,20,24H,5-8,15-16H2,1H3,(H,28,33)/t24-/m1/s1
InChIKeyAEZZVUGLFHYKSM-XMMPIXPASA-N
XLogP5.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide with MolForge

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Related Compounds

(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92873149
5-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 46338521
(4R)-5-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92749442
(4R)-N-[(2-methoxyphenyl)methyl]-5-(3-methoxypropyl)-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92749444
(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 98220063
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopentylbenzamide
CID 40560076
N-cycloheptyl-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9268507
4-[(4-chlorophenyl)methyl]-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
CID 71172135
N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide
CID 25257529
3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220101
4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one
CID 20947771

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 92873185) is (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is Cc1nn(-c2ccccc2)c2c1[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CS2.
What is the InChIKey of (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is AEZZVUGLFHYKSM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-17-23-24(25(33)28-20-7-5-6-8-20)30(15-18-11-13-19(27)14-12-18)22(32)16-34-26(23)31(29-17)21-9-3-2-4-10-21/h2-4,9-14,20,24H,5-8,15-16H2,1H3,(H,28,33)/t24-/m1/s1.
What are the key properties of (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
(4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 495.05 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 92873185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).