(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide

C25H30ClN5OS — CID 95090678

IUPAC(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc(N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)sc12
InChIInChI=1S/C25H30ClN5OS/c1-17-22-23(31(29-17)21-11-9-20(26)10-12-21)28-25(33-22)30-15-5-8-19(16-30)24(32)27-14-13-18-6-3-2-4-7-18/h6,9-12,19H,2-5,7-8,13-16H2,1H3,(H,27,32)/t19-/m1/s1
InChIKeyXLRNLDGDZOJHAM-LJQANCHMSA-N
MW484.07 g/mol
LogP5.67
Rot. Bonds6

About (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide

(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 95090678) has the molecular formula C25H30ClN5OS and a molecular weight of 484.07 g/mol. Its IUPAC name is (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
PubChem CID95090678
Molecular FormulaC25H30ClN5OS
Molecular Weight484.07 g/mol
Exact Mass483.19
IUPAC Name(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc(N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)sc12
InChIInChI=1S/C25H30ClN5OS/c1-17-22-23(31(29-17)21-11-9-20(26)10-12-21)28-25(33-22)30-15-5-8-19(16-30)24(32)27-14-13-18-6-3-2-4-7-18/h6,9-12,19H,2-5,7-8,13-16H2,1H3,(H,27,32)/t19-/m1/s1
InChIKeyXLRNLDGDZOJHAM-LJQANCHMSA-N
XLogP5.67
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.07
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-propylpiperidine-3-carboxamide
CID 95090664
(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 95090668
1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-cyclopentylpiperidine-3-carboxamide
CID 53123033
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
1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53123065
1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53123204
(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
(3S)-N-[(4-methylphenyl)methyl]-1-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperidine-3-carboxamide
CID 95090887
(3R)-1-[1-(3-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95091038
(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-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 53123195
(3R)-N-cycloheptyl-1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090712

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide is Cc1nn(-c2ccc(Cl)cc2)c2nc(N3CCC[C@@H](C(=O)NCCC4=CCCCC4)C3)sc12.
What is the InChIKey of (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is XLRNLDGDZOJHAM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30ClN5OS/c1-17-22-23(31(29-17)21-11-9-20(26)10-12-21)28-25(33-22)30-15-5-8-19(16-30)24(32)27-14-13-18-6-3-2-4-7-18/h6,9-12,19H,2-5,7-8,13-16H2,1H3,(H,27,32)/t19-/m1/s1.
What are the key properties of (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide?
(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 484.07 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95090678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).