2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C22H21ClFN5O2S — CID 11547390

IUPAC2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3cccnc3)CC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H21ClFN5O2S/c23-17-10-15(3-4-18(17)24)20(30)28-22-27-19(13-32-22)21(31)26-16-5-8-29(9-6-16)12-14-2-1-7-25-11-14/h1-4,7,10-11,13,16H,5-6,8-9,12H2,(H,26,31)(H,27,28,30)
InChIKeyNDFJSNWZMWKXAQ-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.98
Rot. Bonds6

About 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 11547390) has the molecular formula C22H21ClFN5O2S and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID11547390
Molecular FormulaC22H21ClFN5O2S
Molecular Weight473.96 g/mol
Exact Mass473.11
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3cccnc3)CC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H21ClFN5O2S/c23-17-10-15(3-4-18(17)24)20(30)28-22-27-19(13-32-22)21(31)26-16-5-8-29(9-6-16)12-14-2-1-7-25-11-14/h1-4,7,10-11,13,16H,5-6,8-9,12H2,(H,26,31)(H,27,28,30)
InChIKeyNDFJSNWZMWKXAQ-UHFFFAOYSA-N
XLogP3.98
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 11547390) is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1nc(C(=O)NC2CCN(Cc3cccnc3)CC2)cs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NDFJSNWZMWKXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2S/c23-17-10-15(3-4-18(17)24)20(30)28-22-27-19(13-32-22)21(31)26-16-5-8-29(9-6-16)12-14-2-1-7-25-11-14/h1-4,7,10-11,13,16H,5-6,8-9,12H2,(H,26,31)(H,27,28,30).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11547390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).