N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

C21H17ClFN3O2S — CID 78888986

IUPACN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H17ClFN3O2S/c22-14-5-8-17(16(11-14)21(28)26-9-1-2-10-26)24-19(27)18-12-29-20(25-18)13-3-6-15(23)7-4-13/h3-8,11-12H,1-2,9-10H2,(H,24,27)
InChIKeyCBGPOGXUNFKRDH-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.09
Rot. Bonds4

About N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 78888986) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID78888986
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC NameN-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H17ClFN3O2S/c22-14-5-8-17(16(11-14)21(28)26-9-1-2-10-26)24-19(27)18-12-29-20(25-18)13-3-6-15(23)7-4-13/h3-8,11-12H,1-2,9-10H2,(H,24,27)
InChIKeyCBGPOGXUNFKRDH-UHFFFAOYSA-N
XLogP5.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 78888986) is N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CBGPOGXUNFKRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c22-14-5-8-17(16(11-14)21(28)26-9-1-2-10-26)24-19(27)18-12-29-20(25-18)13-3-6-15(23)7-4-13/h3-8,11-12H,1-2,9-10H2,(H,24,27).
What are the key properties of N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78888986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).