(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide

C7H10F2N2O2S — CID 124676911

IUPAC(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESNC(=O)[C@H]1CS[C@H](C(F)F)CC(=O)N1
InChIInChI=1S/C7H10F2N2O2S/c8-6(9)4-1-5(12)11-3(2-14-4)7(10)13/h3-4,6H,1-2H2,(H2,10,13)(H,11,12)/t3-,4+/m1/s1
InChIKeyVIUCADHXTVXWMB-DMTCNVIQSA-N
MW224.23 g/mol
LogP-0.27
Rot. Bonds2

About (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide

(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 124676911) has the molecular formula C7H10F2N2O2S and a molecular weight of 224.23 g/mol. Its IUPAC name is (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID124676911
Molecular FormulaC7H10F2N2O2S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide
SMILESNC(=O)[C@H]1CS[C@H](C(F)F)CC(=O)N1
InChIInChI=1S/C7H10F2N2O2S/c8-6(9)4-1-5(12)11-3(2-14-4)7(10)13/h3-4,6H,1-2H2,(H2,10,13)(H,11,12)/t3-,4+/m1/s1
InChIKeyVIUCADHXTVXWMB-DMTCNVIQSA-N
XLogP-0.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid
CID 119053753
4-methyl-6-oxopiperidine-2-carboxamide
CID 130643778
4-oxopiperidine-2,6-dicarboxamide
CID 78315101
4-oxo-1,3-thiazolidine-2-carboxamide
CID 87540653
2-methyl-1,3-thiazolidine-4-carboxamide
CID 18505122
carbamic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 158032480
2-hydroxy-6-oxopiperidine-4-carboxamide
CID 73186454
3-(5-oxopyrrolidine-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 10263810
2-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 22843758
(2R,5R)-pyrrolidine-2,5-dicarboxamide
CID 93496955
4-amino-6-oxopiperidine-2-carboxylic acid
CID 71777683
(2R)-5-oxopyrrolidine-2-carbonyl iodide
CID 89494882

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide (CID 124676911) is (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide is NC(=O)[C@H]1CS[C@H](C(F)F)CC(=O)N1.
What is the InChIKey of (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is VIUCADHXTVXWMB-DMTCNVIQSA-N. The full InChI is InChI=1S/C7H10F2N2O2S/c8-6(9)4-1-5(12)11-3(2-14-4)7(10)13/h3-4,6H,1-2H2,(H2,10,13)(H,11,12)/t3-,4+/m1/s1.
What are the key properties of (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide?
(3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 224.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 124676911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).