N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide

C18H14Cl2F2N4O2S — CID 155754593

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C18H14Cl2F2N4O2S/c19-11-1-2-13(20)10(3-11)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-12(26)6-23/h1-3,8,12H,4-5,7,9H2,(H,24,28)/t12-/m0/s1
InChIKeyXOHYLGURIBTWKB-LBPRGKRZSA-N
MW459.31 g/mol
LogP3.53
Rot. Bonds5

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754593) 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-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID155754593
Molecular FormulaC18H14Cl2F2N4O2S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C18H14Cl2F2N4O2S/c19-11-1-2-13(20)10(3-11)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-12(26)6-23/h1-3,8,12H,4-5,7,9H2,(H,24,28)/t12-/m0/s1
InChIKeyXOHYLGURIBTWKB-LBPRGKRZSA-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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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(3,4-dichlorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 155754925
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,4-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755080
CID 155755133
CID 155755133
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfinylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155754525
2-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754551
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754599
CID 155754620
CID 155754620
CID 155754644
CID 155754644
CID 155754687
CID 155754687
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 155754719
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 155754721
2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754722

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide (CID 155754593) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-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-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XOHYLGURIBTWKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14Cl2F2N4O2S/c19-11-1-2-13(20)10(3-11)4-15-25-14(8-29-15)17(28)24-7-16(27)26-9-18(21,22)5-12(26)6-23/h1-3,8,12H,4-5,7,9H2,(H,24,28)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(2,5-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-[(2,5-dichlorophenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).