N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C25H28ClN3OS — CID 162370305

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28ClN3OS/c1-18-23(31-25(28-18)21-7-9-22(26)10-8-21)24(30)27-14-11-19-12-15-29(16-13-19)17-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,27,30)
InChIKeyJZQDDZSEDBYHPC-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.80
Rot. Bonds7

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 162370305) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID162370305
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28ClN3OS/c1-18-23(31-25(28-18)21-7-9-22(26)10-8-21)24(30)27-14-11-19-12-15-29(16-13-19)17-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,27,30)
InChIKeyJZQDDZSEDBYHPC-UHFFFAOYSA-N
XLogP5.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 162370305) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is JZQDDZSEDBYHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-18-23(31-25(28-18)21-7-9-22(26)10-8-21)24(30)27-14-11-19-12-15-29(16-13-19)17-20-5-3-2-4-6-20/h2-10,19H,11-17H2,1H3,(H,27,30).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 454.04 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162370305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).