4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide

C15H19F2N3O4S2 — CID 175334760

IUPAC4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC1CC(F)(F)CN1C(=O)c1csc(C(=O)NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C15H19F2N3O4S2/c1-9-6-15(16,17)8-20(9)14(22)11-7-25-13(19-11)12(21)18-10-2-4-26(23,24)5-3-10/h7,9-10H,2-6,8H2,1H3,(H,18,21)
InChIKeyJHCLIHGMZORVGT-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.32
Rot. Bonds3

About 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide

4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 175334760) has the molecular formula C15H19F2N3O4S2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID175334760
Molecular FormulaC15H19F2N3O4S2
Molecular Weight407.46 g/mol
Exact Mass407.08
IUPAC Name4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC1CC(F)(F)CN1C(=O)c1csc(C(=O)NC2CCS(=O)(=O)CC2)n1
InChIInChI=1S/C15H19F2N3O4S2/c1-9-6-15(16,17)8-20(9)14(22)11-7-25-13(19-11)12(21)18-10-2-4-26(23,24)5-3-10/h7,9-10H,2-6,8H2,1H3,(H,18,21)
InChIKeyJHCLIHGMZORVGT-UHFFFAOYSA-N
XLogP1.32
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide (CID 175334760) is 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide is CC1CC(F)(F)CN1C(=O)c1csc(C(=O)NC2CCS(=O)(=O)CC2)n1.
What is the InChIKey of 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is JHCLIHGMZORVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O4S2/c1-9-6-15(16,17)8-20(9)14(22)11-7-25-13(19-11)12(21)18-10-2-4-26(23,24)5-3-10/h7,9-10H,2-6,8H2,1H3,(H,18,21).
What are the key properties of 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide?
4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-N-(1,1-dioxothian-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 175334760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).