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

C19H18F2N4O3S2 — CID 155754525

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCS(=O)c1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H18F2N4O3S2/c1-30(28)14-4-2-12(3-5-14)6-16-24-15(10-29-16)18(27)23-9-17(26)25-11-19(20,21)7-13(25)8-22/h2-5,10,13H,6-7,9,11H2,1H3,(H,23,27)/t13-,30?/m0/s1
InChIKeyJOYJKWVPSWKOPK-LGHQJEIQSA-N
MW452.51 g/mol
LogP1.96
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754525) has the molecular formula C19H18F2N4O3S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID155754525
Molecular FormulaC19H18F2N4O3S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCS(=O)c1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H18F2N4O3S2/c1-30(28)14-4-2-12(3-5-14)6-16-24-15(10-29-16)18(27)23-9-17(26)25-11-19(20,21)7-13(25)8-22/h2-5,10,13H,6-7,9,11H2,1H3,(H,23,27)/t13-,30?/m0/s1
InChIKeyJOYJKWVPSWKOPK-LGHQJEIQSA-N
XLogP1.96
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 155754525) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)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-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide is CS(=O)c1ccc(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-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JOYJKWVPSWKOPK-LGHQJEIQSA-N. The full InChI is InChI=1S/C19H18F2N4O3S2/c1-30(28)14-4-2-12(3-5-14)6-16-24-15(10-29-16)18(27)23-9-17(26)25-11-19(20,21)7-13(25)8-22/h2-5,10,13H,6-7,9,11H2,1H3,(H,23,27)/t13-,30?/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).