(3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide

C21H22ClN5OS — CID 96558030

IUPAC(3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1csc(-c2cccc(CNC(=O)[C@@H]3CCCN(c4ccc(Cl)nn4)C3)c2)n1
InChIInChI=1S/C21H22ClN5OS/c1-14-13-29-21(24-14)16-5-2-4-15(10-16)11-23-20(28)17-6-3-9-27(12-17)19-8-7-18(22)25-26-19/h2,4-5,7-8,10,13,17H,3,6,9,11-12H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyBCRBWIHPMGKQPL-QGZVFWFLSA-N
MW427.96 g/mol
LogP4.09
Rot. Bonds5

About (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide

(3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 96558030) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID96558030
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name(3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1csc(-c2cccc(CNC(=O)[C@@H]3CCCN(c4ccc(Cl)nn4)C3)c2)n1
InChIInChI=1S/C21H22ClN5OS/c1-14-13-29-21(24-14)16-5-2-4-15(10-16)11-23-20(28)17-6-3-9-27(12-17)19-8-7-18(22)25-26-19/h2,4-5,7-8,10,13,17H,3,6,9,11-12H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyBCRBWIHPMGKQPL-QGZVFWFLSA-N
XLogP4.09
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(6-chloropyridazin-3-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 51983817
(3R)-N-[(3-chlorophenyl)methyl]-1-(6-morpholin-4-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 92889627
(3S)-N-[(4-methylphenyl)methyl]-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93056001
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410
N-[(4-fluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118477
N-[(2,6-difluorophenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118700
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 90514645
(3R)-N-[(2-chlorophenyl)methyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351172
(3S)-1-(6-chloropyridazin-3-yl)-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 51983369
N-(pyridin-3-ylmethyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 121070949
1-(6-methylpyridazin-3-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 121118591
(3R)-1-(6-chloropyridazin-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 51983350

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide (CID 96558030) is (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide is Cc1csc(-c2cccc(CNC(=O)[C@@H]3CCCN(c4ccc(Cl)nn4)C3)c2)n1.
What is the InChIKey of (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is BCRBWIHPMGKQPL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-14-13-29-21(24-14)16-5-2-4-15(10-16)11-23-20(28)17-6-3-9-27(12-17)19-8-7-18(22)25-26-19/h2,4-5,7-8,10,13,17H,3,6,9,11-12H2,1H3,(H,23,28)/t17-/m1/s1.
What are the key properties of (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide?
(3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-chloropyridazin-3-yl)-N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 96558030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).