2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide

C17H18F2N4O2S — CID 46113964

IUPAC2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCN1CCC(N(C)C(=O)c2csc(NC(=O)c3ccc(F)c(F)c3)n2)C1
InChIInChI=1S/C17H18F2N4O2S/c1-22-6-5-11(8-22)23(2)16(25)14-9-26-17(20-14)21-15(24)10-3-4-12(18)13(19)7-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,20,21,24)
InChIKeyFLLYXUAKICBOJH-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide

2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 46113964) has the molecular formula C17H18F2N4O2S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID46113964
Molecular FormulaC17H18F2N4O2S
Molecular Weight380.42 g/mol
Exact Mass380.11
IUPAC Name2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
SMILESCN1CCC(N(C)C(=O)c2csc(NC(=O)c3ccc(F)c(F)c3)n2)C1
InChIInChI=1S/C17H18F2N4O2S/c1-22-6-5-11(8-22)23(2)16(25)14-9-26-17(20-14)21-15(24)10-3-4-12(18)13(19)7-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,20,21,24)
InChIKeyFLLYXUAKICBOJH-UHFFFAOYSA-N
XLogP2.45
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327
2-[(3,4-difluorobenzoyl)amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46113945
2-[(3-fluorobenzoyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 46113536
2-[(3,4-dichlorobenzoyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 46113781
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 43140302
2-[(3-fluorobenzoyl)amino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 46113517
4-bromo-3-fluoro-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62546980
N-methyl-N-propan-2-yl-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 46113871
3,4-difluoro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 30435747
3,4-difluoro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
CID 19601483
2-[(2,6-difluorobenzoyl)amino]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 46114302
1-(3,4-difluorobenzoyl)-N-methyl-N-(1-methylpiperidin-4-yl)azetidine-3-carboxamide
CID 90513583

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide (CID 46113964) is 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide is CN1CCC(N(C)C(=O)c2csc(NC(=O)c3ccc(F)c(F)c3)n2)C1.
What is the InChIKey of 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FLLYXUAKICBOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2S/c1-22-6-5-11(8-22)23(2)16(25)14-9-26-17(20-14)21-15(24)10-3-4-12(18)13(19)7-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide?
2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorobenzoyl)amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46113964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).