N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C20H19ClN4OS — CID 53145637

IUPACN-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1csc(-c2ccc(N3CCCC3)nc2)n1
InChIInChI=1S/C20H19ClN4OS/c1-13-10-15(21)5-6-16(13)23-19(26)17-12-27-20(24-17)14-4-7-18(22-11-14)25-8-2-3-9-25/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,26)
InChIKeyXSKYUDGDFLEJSA-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.02
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 53145637) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID53145637
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1csc(-c2ccc(N3CCCC3)nc2)n1
InChIInChI=1S/C20H19ClN4OS/c1-13-10-15(21)5-6-16(13)23-19(26)17-12-27-20(24-17)14-4-7-18(22-11-14)25-8-2-3-9-25/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,26)
InChIKeyXSKYUDGDFLEJSA-UHFFFAOYSA-N
XLogP5.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145624
N-(4-methoxyphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145632
N-(3,4-dimethylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145815
methyl 4-[[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 53145732
N-cycloheptyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145639
6-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)pyridazine-3-carboxamide
CID 109126380
N-(pyridin-4-ylmethyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145628
N-(2,4-dimethylphenyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53119227
N,N-diethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145729
N-(2-ethylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145800
N-(4-chloro-2-methylphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 34232545
N-[(2,5-dimethoxyphenyl)methyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145746

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 53145637) is N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1csc(-c2ccc(N3CCCC3)nc2)n1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is XSKYUDGDFLEJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-13-10-15(21)5-6-16(13)23-19(26)17-12-27-20(24-17)14-4-7-18(22-11-14)25-8-2-3-9-25/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 398.92 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53145637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).