(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide

C26H28ClN5OS — CID 95090689

IUPAC(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H28ClN5OS/c1-16-6-8-19(9-7-16)17(2)28-25(33)20-5-4-14-31(15-20)26-29-24-23(34-26)18(3)30-32(24)22-12-10-21(27)11-13-22/h6-13,17,20H,4-5,14-15H2,1-3H3,(H,28,33)/t17-,20+/m1/s1
InChIKeyHBZDJZDRSQIHQI-XLIONFOSSA-N
MW494.06 g/mol
LogP5.85
Rot. Bonds5

About (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 95090689) has the molecular formula C26H28ClN5OS and a molecular weight of 494.06 g/mol. Its IUPAC name is (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID95090689
Molecular FormulaC26H28ClN5OS
Molecular Weight494.06 g/mol
Exact Mass493.17
IUPAC Name(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H28ClN5OS/c1-16-6-8-19(9-7-16)17(2)28-25(33)20-5-4-14-31(15-20)26-29-24-23(34-26)18(3)30-32(24)22-12-10-21(27)11-13-22/h6-13,17,20H,4-5,14-15H2,1-3H3,(H,28,33)/t17-,20+/m1/s1
InChIKeyHBZDJZDRSQIHQI-XLIONFOSSA-N
XLogP5.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-cyclopentylpiperidine-3-carboxamide
CID 53123033
(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95090668
(3S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95091007
(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-propylpiperidine-3-carboxamide
CID 95090664
(3R)-N-cycloheptyl-1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090712
1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53123065
(3R)-1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 95090745
(3R)-1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95113658
1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-3-carboxamide
CID 53123045
(3R)-N-(3-chloro-4-methoxyphenyl)-1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090761
(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 95090678
(3S)-N-[(4-methylphenyl)methyl]-1-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperidine-3-carboxamide
CID 95090887

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide (CID 95090689) is (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide is Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is HBZDJZDRSQIHQI-XLIONFOSSA-N. The full InChI is InChI=1S/C26H28ClN5OS/c1-16-6-8-19(9-7-16)17(2)28-25(33)20-5-4-14-31(15-20)26-29-24-23(34-26)18(3)30-32(24)22-12-10-21(27)11-13-22/h6-13,17,20H,4-5,14-15H2,1-3H3,(H,28,33)/t17-,20+/m1/s1.
What are the key properties of (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95090689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).