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

C18H14Cl2F2N4O2S — CID 155754825

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H14Cl2F2N4O2S/c19-12-2-1-10(3-13(12)20)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-11(26)6-23/h1-3,8,11H,4-5,7,9H2,(H,24,28)/t11-/m0/s1
InChIKeyJTSUDVSZJDOOJG-NSHDSACASA-N
MW459.31 g/mol
LogP3.53
Rot. Bonds5

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754825) has the molecular formula C18H14Cl2F2N4O2S and a molecular weight of 459.31 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID155754825
Molecular FormulaC18H14Cl2F2N4O2S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C18H14Cl2F2N4O2S/c19-12-2-1-10(3-13(12)20)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-11(26)6-23/h1-3,8,11H,4-5,7,9H2,(H,24,28)/t11-/m0/s1
InChIKeyJTSUDVSZJDOOJG-NSHDSACASA-N
XLogP3.53
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 155754825) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JTSUDVSZJDOOJG-NSHDSACASA-N. The full InChI is InChI=1S/C18H14Cl2F2N4O2S/c19-12-2-1-10(3-13(12)20)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-11(26)6-23/h1-3,8,11H,4-5,7,9H2,(H,24,28)/t11-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 459.31 g/mol, XLogP of 3.53, 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-[(3,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).