2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide

C18H22F2N3OS+ — CID 68629045

IUPAC2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2F)sc1C(=O)NCC[N+]1(C)CCCC1
InChIInChI=1S/C18H21F2N3OS/c1-12-16(17(24)21-7-10-23(2)8-3-4-9-23)25-18(22-12)14-6-5-13(19)11-15(14)20/h5-6,11H,3-4,7-10H2,1-2H3/p+1
InChIKeyJHCZQPGLPHCJHV-UHFFFAOYSA-O
MW366.46 g/mol
LogP3.37
Rot. Bonds5

About 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide

2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 68629045) has the molecular formula C18H22F2N3OS+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide
PubChem CID68629045
Molecular FormulaC18H22F2N3OS+
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2F)sc1C(=O)NCC[N+]1(C)CCCC1
InChIInChI=1S/C18H21F2N3OS/c1-12-16(17(24)21-7-10-23(2)8-3-4-9-23)25-18(22-12)14-6-5-13(19)11-15(14)20/h5-6,11H,3-4,7-10H2,1-2H3/p+1
InChIKeyJHCZQPGLPHCJHV-UHFFFAOYSA-O
XLogP3.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide (CID 68629045) is 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(F)cc2F)sc1C(=O)NCC[N+]1(C)CCCC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is JHCZQPGLPHCJHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21F2N3OS/c1-12-16(17(24)21-7-10-23(2)8-3-4-9-23)25-18(22-12)14-6-5-13(19)11-15(14)20/h5-6,11H,3-4,7-10H2,1-2H3/p+1.
What are the key properties of 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide?
2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68629045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).