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

C28H22F2N4O2S — CID 162651302

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1
InChIInChI=1S/C28H22F2N4O2S/c29-28(30)13-22(14-31)34(17-28)26(35)15-32-27(36)24-16-37-25(33-24)12-20-7-3-4-8-23(20)21-10-9-18-5-1-2-6-19(18)11-21/h1-11,16,22H,12-13,15,17H2,(H,32,36)/t22-/m0/s1
InChIKeyBIACSSXDUXVEGP-QFIPXVFZSA-N
MW516.57 g/mol
LogP5.04
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 162651302) has the molecular formula C28H22F2N4O2S and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID162651302
Molecular FormulaC28H22F2N4O2S
Molecular Weight516.57 g/mol
Exact Mass516.14
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1
InChIInChI=1S/C28H22F2N4O2S/c29-28(30)13-22(14-31)34(17-28)26(35)15-32-27(36)24-16-37-25(33-24)12-20-7-3-4-8-23(20)21-10-9-18-5-1-2-6-19(18)11-21/h1-11,16,22H,12-13,15,17H2,(H,32,36)/t22-/m0/s1
InChIKeyBIACSSXDUXVEGP-QFIPXVFZSA-N
XLogP5.04
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754551
CID 155754620
CID 155754620
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
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-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
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 155754902
CID 155754909
CID 155754909

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 162651302) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BIACSSXDUXVEGP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22F2N4O2S/c29-28(30)13-22(14-31)34(17-28)26(35)15-32-27(36)24-16-37-25(33-24)12-20-7-3-4-8-23(20)21-10-9-18-5-1-2-6-19(18)11-21/h1-11,16,22H,12-13,15,17H2,(H,32,36)/t22-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(2-naphthalen-2-ylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 162651302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).