2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

C20H20ClN5OS — CID 53200939

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H20ClN5OS/c21-16-3-5-17(6-4-16)25-8-10-26(11-9-25)20-24-18(14-28-20)19(27)23-13-15-2-1-7-22-12-15/h1-7,12,14H,8-11,13H2,(H,23,27)
InChIKeyIUSDKSHCLDABTO-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.45
Rot. Bonds5

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 53200939) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID53200939
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H20ClN5OS/c21-16-3-5-17(6-4-16)25-8-10-26(11-9-25)20-24-18(14-28-20)19(27)23-13-15-2-1-7-22-12-15/h1-7,12,14H,8-11,13H2,(H,23,27)
InChIKeyIUSDKSHCLDABTO-UHFFFAOYSA-N
XLogP3.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161103
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 117080115
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 71840362
N-benzyl-2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 46162321
2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80567491
5-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109184765
2-(4-phenylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 53200928
2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 19697498
2-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056119
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161069
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161039
2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 110694215

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide (CID 53200939) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1cccnc1)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IUSDKSHCLDABTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c21-16-3-5-17(6-4-16)25-8-10-26(11-9-25)20-24-18(14-28-20)19(27)23-13-15-2-1-7-22-12-15/h1-7,12,14H,8-11,13H2,(H,23,27).
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53200939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).