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

C19H15F2N5O2S2 — CID 155754902

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H15F2N5O2S2/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-9-30-16(25-15)10-29-14-3-1-12(6-22)2-4-14/h1-4,9,13H,5,8,10-11H2,(H,24,28)/t13-/m0/s1
InChIKeyZWYYINYQGNXKPK-ZDUSSCGKSA-N
MW447.49 g/mol
LogP2.80
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754902) has the molecular formula C19H15F2N5O2S2 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754902
Molecular FormulaC19H15F2N5O2S2
Molecular Weight447.49 g/mol
Exact Mass447.06
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(SCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H15F2N5O2S2/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-9-30-16(25-15)10-29-14-3-1-12(6-22)2-4-14/h1-4,9,13H,5,8,10-11H2,(H,24,28)/t13-/m0/s1
InChIKeyZWYYINYQGNXKPK-ZDUSSCGKSA-N
XLogP2.80
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 155754902) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-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)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(SCc2nc(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)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZWYYINYQGNXKPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H15F2N5O2S2/c20-19(21)5-13(7-23)26(11-19)17(27)8-24-18(28)15-9-30-16(25-15)10-29-14-3-1-12(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)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.80, 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-[(4-cyanophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).