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

C19H18F2N4O4S2 — CID 155754828

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H18F2N4O4S2/c1-12-2-4-14(5-3-12)31(28,29)10-16-24-15(9-30-16)18(27)23-8-17(26)25-11-19(20,21)6-13(25)7-22/h2-5,9,13H,6,8,10-11H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyIBTPVUMVMUNDFX-ZDUSSCGKSA-N
MW468.51 g/mol
LogP1.91
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754828) has the molecular formula C19H18F2N4O4S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754828
Molecular FormulaC19H18F2N4O4S2
Molecular Weight468.51 g/mol
Exact Mass468.07
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIInChI=1S/C19H18F2N4O4S2/c1-12-2-4-14(5-3-12)31(28,29)10-16-24-15(9-30-16)18(27)23-8-17(26)25-11-19(20,21)6-13(25)7-22/h2-5,9,13H,6,8,10-11H2,1H3,(H,23,27)/t13-/m0/s1
InChIKeyIBTPVUMVMUNDFX-ZDUSSCGKSA-N
XLogP1.91
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide (CID 155754828) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-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)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide is Cc1ccc(S(=O)(=O)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)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is IBTPVUMVMUNDFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F2N4O4S2/c1-12-2-4-14(5-3-12)31(28,29)10-16-24-15(9-30-16)18(27)23-8-17(26)25-11-19(20,21)6-13(25)7-22/h2-5,9,13H,6,8,10-11H2,1H3,(H,23,27)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 1.91, 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-methylphenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).