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

C19H18F2N4O2S — CID 155754909

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H18F2N4O2S/c1-12-2-4-13(5-3-12)6-16-24-15(10-28-16)18(27)23-9-17(26)25-11-19(20,21)7-14(25)8-22/h2-5,10,14H,6-7,9,11H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyATPDSSDINQDMAK-AWEZNQCLSA-N
MW404.44 g/mol
LogP2.53
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754909) has the molecular formula C19H18F2N4O2S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID155754909
Molecular FormulaC19H18F2N4O2S
Molecular Weight404.44 g/mol
Exact Mass404.11
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H18F2N4O2S/c1-12-2-4-13(5-3-12)6-16-24-15(10-28-16)18(27)23-9-17(26)25-11-19(20,21)7-14(25)8-22/h2-5,10,14H,6-7,9,11H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyATPDSSDINQDMAK-AWEZNQCLSA-N
XLogP2.53
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-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-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 155754909) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)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-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(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-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ATPDSSDINQDMAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18F2N4O2S/c1-12-2-4-13(5-3-12)6-16-24-15(10-28-16)18(27)23-9-17(26)25-11-19(20,21)7-14(25)8-22/h2-5,10,14H,6-7,9,11H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 404.44 g/mol, XLogP of 2.53, 5 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-[(4-methylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).