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

C25H19F2N5O2S2 — CID 155754621

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(-c2ccc(SCc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
InChIInChI=1S/C25H19F2N5O2S2/c26-25(27)9-19(11-29)32(15-25)23(33)12-30-24(34)21-13-36-22(31-21)14-35-20-7-5-18(6-8-20)17-3-1-16(10-28)2-4-17/h1-8,13,19H,9,12,14-15H2,(H,30,34)/t19-/m0/s1
InChIKeyKMJALNFFEYJMIE-IBGZPJMESA-N
MW523.59 g/mol
LogP4.46
Rot. Bonds7

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754621) has the molecular formula C25H19F2N5O2S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754621
Molecular FormulaC25H19F2N5O2S2
Molecular Weight523.59 g/mol
Exact Mass523.09
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(-c2ccc(SCc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
InChIInChI=1S/C25H19F2N5O2S2/c26-25(27)9-19(11-29)32(15-25)23(33)12-30-24(34)21-13-36-22(31-21)14-35-20-7-5-18(6-8-20)17-3-1-16(10-28)2-4-17/h1-8,13,19H,9,12,14-15H2,(H,30,34)/t19-/m0/s1
InChIKeyKMJALNFFEYJMIE-IBGZPJMESA-N
XLogP4.46
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]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

Related Compounds

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
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-methylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755017
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-(1-benzofuran-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754757
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-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754953
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-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide
CID 155754542
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]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-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(-c2ccc(SCc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is KMJALNFFEYJMIE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19F2N5O2S2/c26-25(27)9-19(11-29)32(15-25)23(33)12-30-24(34)21-13-36-22(31-21)14-35-20-7-5-18(6-8-20)17-3-1-16(10-28)2-4-17/h1-8,13,19H,9,12,14-15H2,(H,30,34)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.46, 7 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-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).