N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide

C18H20N2O2S — CID 3746408

IUPACN-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide
SMILESO=C(Nc1ccsc1C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c21-17(14-8-4-3-5-9-14)19-15-10-13-23-16(15)18(22)20-11-6-1-2-7-12-20/h3-5,8-10,13H,1-2,6-7,11-12H2,(H,19,21)
InChIKeyVRVVWOADWFMCEW-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.02
Rot. Bonds3

About N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide

N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide (PubChem CID 3746408) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide
PubChem CID3746408
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide
SMILESO=C(Nc1ccsc1C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c21-17(14-8-4-3-5-9-14)19-15-10-13-23-16(15)18(22)20-11-6-1-2-7-12-20/h3-5,8-10,13H,1-2,6-7,11-12H2,(H,19,21)
InChIKeyVRVVWOADWFMCEW-UHFFFAOYSA-N
XLogP4.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide (CID 3746408) is N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide is O=C(Nc1ccsc1C(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide?
The InChIKey is VRVVWOADWFMCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17(14-8-4-3-5-9-14)19-15-10-13-23-16(15)18(22)20-11-6-1-2-7-12-20/h3-5,8-10,13H,1-2,6-7,11-12H2,(H,19,21).
What are the key properties of N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide?
N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide has a molecular weight of 328.44 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)thiophen-3-yl]benzamide is sourced from PubChem (CID 3746408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).