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

C18H15ClF2N4O2S — CID 155754722

IUPAC2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClF2N4O2S/c19-12-3-1-11(2-4-12)5-15-24-14(9-28-15)17(27)23-8-16(26)25-10-18(20,21)6-13(25)7-22/h1-4,9,13H,5-6,8,10H2,(H,23,27)/t13-/m0/s1
InChIKeyZETKDIGBGDRCMD-ZDUSSCGKSA-N
MW424.86 g/mol
LogP2.88
Rot. Bonds5

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

2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754722) has the molecular formula C18H15ClF2N4O2S and a molecular weight of 424.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754722
Molecular FormulaC18H15ClF2N4O2S
Molecular Weight424.86 g/mol
Exact Mass424.06
IUPAC Name2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClF2N4O2S/c19-12-3-1-11(2-4-12)5-15-24-14(9-28-15)17(27)23-8-16(26)25-10-18(20,21)6-13(25)7-22/h1-4,9,13H,5-6,8,10H2,(H,23,27)/t13-/m0/s1
InChIKeyZETKDIGBGDRCMD-ZDUSSCGKSA-N
XLogP2.88
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-cyclopropylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755021
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-[(3,4-dichlorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 155754702
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-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide
CID 155754738
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
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
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
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
3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
CID 154976208

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide (CID 155754722) is 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZETKDIGBGDRCMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClF2N4O2S/c19-12-3-1-11(2-4-12)5-15-24-14(9-28-15)17(27)23-8-16(26)25-10-18(20,21)6-13(25)7-22/h1-4,9,13H,5-6,8,10H2,(H,23,27)/t13-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide?
2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 424.86 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).