N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide

C13H15FN2O2S — CID 71798104

IUPACN-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCc2ccccc2F)N1
InChIInChI=1S/C13H15FN2O2S/c14-10-4-2-1-3-9(10)7-15-13(18)11-8-19-6-5-12(17)16-11/h1-4,11H,5-8H2,(H,15,18)(H,16,17)
InChIKeyFSAPCXZDKLOXKP-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.06
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide

N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798104) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798104
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC NameN-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSCC(C(=O)NCc2ccccc2F)N1
InChIInChI=1S/C13H15FN2O2S/c14-10-4-2-1-3-9(10)7-15-13(18)11-8-19-6-5-12(17)16-11/h1-4,11H,5-8H2,(H,15,18)(H,16,17)
InChIKeyFSAPCXZDKLOXKP-UHFFFAOYSA-N
XLogP1.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798104) is N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide is O=C1CCSCC(C(=O)NCc2ccccc2F)N1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is FSAPCXZDKLOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-10-4-2-1-3-9(10)7-15-13(18)11-8-19-6-5-12(17)16-11/h1-4,11H,5-8H2,(H,15,18)(H,16,17).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide?
N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 282.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).