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

C19H15F2N5O4S2 — CID 155754698

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H15F2N5O4S2/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-9-31-16(25-15)10-32(29,30)14-3-1-12(6-22)2-4-14/h1-4,9,13H,5,8,10-11H2,(H,24,28)/t13-/m0/s1
InChIKeyAOCOAPQOYKJKHO-ZDUSSCGKSA-N
MW479.49 g/mol
LogP1.48
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754698) has the molecular formula C19H15F2N5O4S2 and a molecular weight of 479.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754698
Molecular FormulaC19H15F2N5O4S2
Molecular Weight479.49 g/mol
Exact Mass479.05
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H15F2N5O4S2/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-9-31-16(25-15)10-32(29,30)14-3-1-12(6-22)2-4-14/h1-4,9,13H,5,8,10-11H2,(H,24,28)/t13-/m0/s1
InChIKeyAOCOAPQOYKJKHO-ZDUSSCGKSA-N
XLogP1.48
TPSA144.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 155755133
CID 155755133
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754525
CID 155754620
CID 155754620
CID 155754644
CID 155754644
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 155754719
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 155754721
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-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 155754752
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155754787
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155754828
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 155754874
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754891

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide (CID 155754698) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AOCOAPQOYKJKHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H15F2N5O4S2/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-9-31-16(25-15)10-32(29,30)14-3-1-12(6-22)2-4-14/h1-4,9,13H,5,8,10-11H2,(H,24,28)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(4-cyanophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).