N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C19H15F5N4O2S2 — CID 155754752

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F5N4O2S2/c20-18(21)5-12(6-25)28(10-18)16(29)7-26-17(30)14-8-32-15(27-14)9-31-13-3-1-11(2-4-13)19(22,23)24/h1-4,8,12H,5,7,9-10H2,(H,26,30)/t12-/m0/s1
InChIKeyMZKOGMKOZUXLIX-LBPRGKRZSA-N
MW490.48 g/mol
LogP3.94
Rot. Bonds6

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754752) has the molecular formula C19H15F5N4O2S2 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754752
Molecular FormulaC19H15F5N4O2S2
Molecular Weight490.48 g/mol
Exact Mass490.06
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H15F5N4O2S2/c20-18(21)5-12(6-25)28(10-18)16(29)7-26-17(30)14-8-32-15(27-14)9-31-13-3-1-11(2-4-13)19(22,23)24/h1-4,8,12H,5,7,9-10H2,(H,26,30)/t12-/m0/s1
InChIKeyMZKOGMKOZUXLIX-LBPRGKRZSA-N
XLogP3.94
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide with MolForge

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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-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 155754752) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-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-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MZKOGMKOZUXLIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F5N4O2S2/c20-18(21)5-12(6-25)28(10-18)16(29)7-26-17(30)14-8-32-15(27-14)9-31-13-3-1-11(2-4-13)19(22,23)24/h1-4,8,12H,5,7,9-10H2,(H,26,30)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).