2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide

C18H18F2N4OS — CID 146649773

IUPAC2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(C#N)c2cc(F)cc(F)c2)nc1C(=O)NC1(C)CCCC1
InChIInChI=1S/C18H18F2N4OS/c1-11-15(16(25)23-18(2)5-3-4-6-18)22-17(26-11)24(10-21)14-8-12(19)7-13(20)9-14/h7-9H,3-6H2,1-2H3,(H,23,25)
InChIKeyCRQDAFJYGKUAHS-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.41
Rot. Bonds4

About 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide

2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide (PubChem CID 146649773) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide
PubChem CID146649773
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(C#N)c2cc(F)cc(F)c2)nc1C(=O)NC1(C)CCCC1
InChIInChI=1S/C18H18F2N4OS/c1-11-15(16(25)23-18(2)5-3-4-6-18)22-17(26-11)24(10-21)14-8-12(19)7-13(20)9-14/h7-9H,3-6H2,1-2H3,(H,23,25)
InChIKeyCRQDAFJYGKUAHS-UHFFFAOYSA-N
XLogP4.41
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide (CID 146649773) is 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide is Cc1sc(N(C#N)c2cc(F)cc(F)c2)nc1C(=O)NC1(C)CCCC1.
What is the InChIKey of 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CRQDAFJYGKUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-11-15(16(25)23-18(2)5-3-4-6-18)22-17(26-11)24(10-21)14-8-12(19)7-13(20)9-14/h7-9H,3-6H2,1-2H3,(H,23,25).
What are the key properties of 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide?
2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyano-3,5-difluoroanilino)-5-methyl-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146649773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).