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

C22H28ClN5OS — CID 95090668

IUPAC(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc(N3CCC[C@@H](C(=O)NCCC(C)C)C3)sc12
InChIInChI=1S/C22H28ClN5OS/c1-14(2)10-11-24-21(29)16-5-4-12-27(13-16)22-25-20-19(30-22)15(3)26-28(20)18-8-6-17(23)7-9-18/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,24,29)/t16-/m1/s1
InChIKeyXXMBVUVFPDQBJS-MRXNPFEDSA-N
MW446.02 g/mol
LogP4.82
Rot. Bonds6

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

(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (PubChem CID 95090668) has the molecular formula C22H28ClN5OS and a molecular weight of 446.02 g/mol. Its IUPAC name is (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
PubChem CID95090668
Molecular FormulaC22H28ClN5OS
Molecular Weight446.02 g/mol
Exact Mass445.17
IUPAC Name(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2nc(N3CCC[C@@H](C(=O)NCCC(C)C)C3)sc12
InChIInChI=1S/C22H28ClN5OS/c1-14(2)10-11-24-21(29)16-5-4-12-27(13-16)22-25-20-19(30-22)15(3)26-28(20)18-8-6-17(23)7-9-18/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,24,29)/t16-/m1/s1
InChIKeyXXMBVUVFPDQBJS-MRXNPFEDSA-N
XLogP4.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 95090678
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
(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
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
(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
(3R)-N-cycloheptyl-1-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090712
(3S)-N-[(4-methylphenyl)methyl]-1-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperidine-3-carboxamide
CID 95090887
(3R)-N-cyclopentyl-1-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090961
(3R)-N-[(2-fluorophenyl)methyl]-1-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 95090641

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-(3-methylbutyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide (CID 95090668) is (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)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-(3-methylbutyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide is Cc1nn(-c2ccc(Cl)cc2)c2nc(N3CCC[C@@H](C(=O)NCCC(C)C)C3)sc12.
What is the InChIKey of (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
The InChIKey is XXMBVUVFPDQBJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28ClN5OS/c1-14(2)10-11-24-21(29)16-5-4-12-27(13-16)22-25-20-19(30-22)15(3)26-28(20)18-8-6-17(23)7-9-18/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide?
(3R)-1-[1-(4-chlorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide has a molecular weight of 446.02 g/mol, XLogP of 4.82, 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-(3-methylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 95090668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).