N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide

C21H28N2OS — CID 73212683

IUPACN-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCCN(CCc2cccs2)CC1
InChIInChI=1S/C21H28N2OS/c1-2-21(24)23(18-8-4-3-5-9-18)19-10-6-14-22(15-12-19)16-13-20-11-7-17-25-20/h3-5,7-9,11,17,19H,2,6,10,12-16H2,1H3
InChIKeyJMBXBTYIZOYHHH-UHFFFAOYSA-N
MW356.53 g/mol
LogP4.59
Rot. Bonds6

About N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide

N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide (PubChem CID 73212683) has the molecular formula C21H28N2OS and a molecular weight of 356.53 g/mol. Its IUPAC name is N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide.

Molecular Properties

Compound NameN-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide
PubChem CID73212683
Molecular FormulaC21H28N2OS
Molecular Weight356.53 g/mol
Exact Mass356.19
IUPAC NameN-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCCN(CCc2cccs2)CC1
InChIInChI=1S/C21H28N2OS/c1-2-21(24)23(18-8-4-3-5-9-18)19-10-6-14-22(15-12-19)16-13-20-11-7-17-25-20/h3-5,7-9,11,17,19H,2,6,10,12-16H2,1H3
InChIKeyJMBXBTYIZOYHHH-UHFFFAOYSA-N
XLogP4.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide?
The IUPAC name of N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide (CID 73212683) is N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide.
What is the SMILES notation for N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide?
The canonical SMILES for N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCCN(CCc2cccs2)CC1.
What is the InChIKey of N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide?
The InChIKey is JMBXBTYIZOYHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-2-21(24)23(18-8-4-3-5-9-18)19-10-6-14-22(15-12-19)16-13-20-11-7-17-25-20/h3-5,7-9,11,17,19H,2,6,10,12-16H2,1H3.
What are the key properties of N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide?
N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide has a molecular weight of 356.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[1-(2-thiophen-2-ylethyl)azepan-4-yl]propanamide is sourced from PubChem (CID 73212683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).