(3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide

C12H16N2O2S2 — CID 95986509

IUPAC(3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)NCCc2cccs2)N1
InChIInChI=1S/C12H16N2O2S2/c15-11-4-7-17-8-10(14-11)12(16)13-5-3-9-2-1-6-18-9/h1-2,6,10H,3-5,7-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyMEQDHIRUGPLVEQ-JTQLQIEISA-N
MW284.41 g/mol
LogP1.03
Rot. Bonds4

About (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide

(3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide (PubChem CID 95986509) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound Name(3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide
PubChem CID95986509
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name(3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide
SMILESO=C1CCSC[C@@H](C(=O)NCCc2cccs2)N1
InChIInChI=1S/C12H16N2O2S2/c15-11-4-7-17-8-10(14-11)12(16)13-5-3-9-2-1-6-18-9/h1-2,6,10H,3-5,7-8H2,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyMEQDHIRUGPLVEQ-JTQLQIEISA-N
XLogP1.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide?
The IUPAC name of (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide (CID 95986509) is (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide?
The canonical SMILES for (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide is O=C1CCSC[C@@H](C(=O)NCCc2cccs2)N1.
What is the InChIKey of (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide?
The InChIKey is MEQDHIRUGPLVEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O2S2/c15-11-4-7-17-8-10(14-11)12(16)13-5-3-9-2-1-6-18-9/h1-2,6,10H,3-5,7-8H2,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide?
(3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide has a molecular weight of 284.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-N-(2-thiophen-2-ylethyl)-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 95986509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).