1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone

C14H21ClN2OS — CID 54938054

IUPAC1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone
SMILESCC(NCC(=O)N1CCCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2OS/c1-11(12-6-7-13(15)19-12)16-10-14(18)17-8-4-2-3-5-9-17/h6-7,11,16H,2-5,8-10H2,1H3
InChIKeySJGIAMGPXLGILD-UHFFFAOYSA-N
MW300.85 g/mol
LogP3.45
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone

1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone (PubChem CID 54938054) has the molecular formula C14H21ClN2OS and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone
PubChem CID54938054
Molecular FormulaC14H21ClN2OS
Molecular Weight300.85 g/mol
Exact Mass300.11
IUPAC Name1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone
SMILESCC(NCC(=O)N1CCCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2OS/c1-11(12-6-7-13(15)19-12)16-10-14(18)17-8-4-2-3-5-9-17/h6-7,11,16H,2-5,8-10H2,1H3
InChIKeySJGIAMGPXLGILD-UHFFFAOYSA-N
XLogP3.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]acetate
CID 43438917
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 54906711
3-amino-3-(5-chlorothiophen-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851396
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
2-[1-(4-bromophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 60674178
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
N-(4-chlorophenyl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]acetamide
CID 61469757
3-[1-(5-ethylthiophen-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61333174
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]-1-piperidin-1-ylethanone
CID 115709508

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone (CID 54938054) is 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone is CC(NCC(=O)N1CCCCCC1)c1ccc(Cl)s1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone?
The InChIKey is SJGIAMGPXLGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2OS/c1-11(12-6-7-13(15)19-12)16-10-14(18)17-8-4-2-3-5-9-17/h6-7,11,16H,2-5,8-10H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone has a molecular weight of 300.85 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanone is sourced from PubChem (CID 54938054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).