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

C18H15F2IN4O2S — CID 155755133

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1
InChIInChI=1S/C18H15F2IN4O2S/c19-18(20)6-12(7-22)25(10-18)16(26)8-23-17(27)14-9-28-15(24-14)5-11-3-1-2-4-13(11)21/h1-4,9,12H,5-6,8,10H2,(H,23,27)/t12-/m0/s1
InChIKeyGRAXWJMKESEPHA-LBPRGKRZSA-N
MW516.31 g/mol
LogP2.83
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155755133) has the molecular formula C18H15F2IN4O2S and a molecular weight of 516.31 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID155755133
Molecular FormulaC18H15F2IN4O2S
Molecular Weight516.31 g/mol
Exact Mass515.99
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1
InChIInChI=1S/C18H15F2IN4O2S/c19-18(20)6-12(7-22)25(10-18)16(26)8-23-17(27)14-9-28-15(24-14)5-11-3-1-2-4-13(11)21/h1-4,9,12H,5-6,8,10H2,(H,23,27)/t12-/m0/s1
InChIKeyGRAXWJMKESEPHA-LBPRGKRZSA-N
XLogP2.83
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 155755133) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)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-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GRAXWJMKESEPHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15F2IN4O2S/c19-18(20)6-12(7-22)25(10-18)16(26)8-23-17(27)14-9-28-15(24-14)5-11-3-1-2-4-13(11)21/h1-4,9,12H,5-6,8,10H2,(H,23,27)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 516.31 g/mol, XLogP of 2.83, 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-[(2-iodophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155755133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).