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

C21H21ClFN5O2S — CID 11576257

IUPAC2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3ccc[nH]3)CC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O2S/c22-16-10-13(3-4-17(16)23)19(29)27-21-26-18(12-31-21)20(30)25-14-5-8-28(9-6-14)11-15-2-1-7-24-15/h1-4,7,10,12,14,24H,5-6,8-9,11H2,(H,25,30)(H,26,27,29)
InChIKeyUFFCVCOBTSHKCL-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.91
Rot. Bonds6

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

2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 11576257) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID11576257
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC Name2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc(C(=O)NC2CCN(Cc3ccc[nH]3)CC2)cs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O2S/c22-16-10-13(3-4-17(16)23)19(29)27-21-26-18(12-31-21)20(30)25-14-5-8-28(9-6-14)11-15-2-1-7-24-15/h1-4,7,10,12,14,24H,5-6,8-9,11H2,(H,25,30)(H,26,27,29)
InChIKeyUFFCVCOBTSHKCL-UHFFFAOYSA-N
XLogP3.91
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 11576257) is 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1nc(C(=O)NC2CCN(Cc3ccc[nH]3)CC2)cs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UFFCVCOBTSHKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c22-16-10-13(3-4-17(16)23)19(29)27-21-26-18(12-31-21)20(30)25-14-5-8-28(9-6-14)11-15-2-1-7-24-15/h1-4,7,10,12,14,24H,5-6,8-9,11H2,(H,25,30)(H,26,27,29).
What are the key properties of 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorobenzoyl)amino]-N-[1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).