2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide

C17H16FN3OS — CID 53037062

IUPAC2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)cs2)n1C
InChIInChI=1S/C17H16FN3OS/c1-11-3-8-15(21(11)2)17-20-14(10-23-17)16(22)19-9-12-4-6-13(18)7-5-12/h3-8,10H,9H2,1-2H3,(H,19,22)
InChIKeyWJMDHNQYLKZDEX-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.53
Rot. Bonds4

About 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide

2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 53037062) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID53037062
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)cs2)n1C
InChIInChI=1S/C17H16FN3OS/c1-11-3-8-15(21(11)2)17-20-14(10-23-17)16(22)19-9-12-4-6-13(18)7-5-12/h3-8,10H,9H2,1-2H3,(H,19,22)
InChIKeyWJMDHNQYLKZDEX-UHFFFAOYSA-N
XLogP3.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 53037062) is 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)cs2)n1C.
What is the InChIKey of 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WJMDHNQYLKZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11-3-8-15(21(11)2)17-20-14(10-23-17)16(22)19-9-12-4-6-13(18)7-5-12/h3-8,10H,9H2,1-2H3,(H,19,22).
What are the key properties of 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide?
2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrrol-2-yl)-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53037062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).