N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide

C17H15F2N5O2S2 — CID 155754738

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccncc2)n1
InChIInChI=1S/C17H15F2N5O2S2/c18-17(19)5-11(6-20)24(10-17)15(25)7-22-16(26)13-8-28-14(23-13)9-27-12-1-3-21-4-2-12/h1-4,8,11H,5,7,9-10H2,(H,22,26)/t11-/m0/s1
InChIKeyJUFRPQRKLBNWGQ-NSHDSACASA-N
MW423.47 g/mol
LogP2.32
Rot. Bonds6

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 155754738) has the molecular formula C17H15F2N5O2S2 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID155754738
Molecular FormulaC17H15F2N5O2S2
Molecular Weight423.47 g/mol
Exact Mass423.06
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccncc2)n1
InChIInChI=1S/C17H15F2N5O2S2/c18-17(19)5-11(6-20)24(10-17)15(25)7-22-16(26)13-8-28-14(23-13)9-27-12-1-3-21-4-2-12/h1-4,8,11H,5,7,9-10H2,(H,22,26)/t11-/m0/s1
InChIKeyJUFRPQRKLBNWGQ-NSHDSACASA-N
XLogP2.32
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 155754621
2-[[4-[(4-chlorophenyl)sulfonylamino]phenyl]sulfanylmethyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754682
2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754722
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755017
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyclopropylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755021
2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754953
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155755120
2-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155755119
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155754542
2-(1-benzofuran-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754757
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-phenylsulfanylpyridine-4-carboxamide
CID 138683792

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide (CID 155754738) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccncc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JUFRPQRKLBNWGQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F2N5O2S2/c18-17(19)5-11(6-20)24(10-17)15(25)7-22-16(26)13-8-28-14(23-13)9-27-12-1-3-21-4-2-12/h1-4,8,11H,5,7,9-10H2,(H,22,26)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).