1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone

C13H20N2OS — CID 60975399

IUPAC1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
SMILESO=C(CNCc1ccsc1)N1CCCCCC1
InChIInChI=1S/C13H20N2OS/c16-13(15-6-3-1-2-4-7-15)10-14-9-12-5-8-17-11-12/h5,8,11,14H,1-4,6-7,9-10H2
InChIKeyAELOXRPOYDLEPM-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.24
Rot. Bonds4

About 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone

1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone (PubChem CID 60975399) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
PubChem CID60975399
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
SMILESO=C(CNCc1ccsc1)N1CCCCCC1
InChIInChI=1S/C13H20N2OS/c16-13(15-6-3-1-2-4-7-15)10-14-9-12-5-8-17-11-12/h5,8,11,14H,1-4,6-7,9-10H2
InChIKeyAELOXRPOYDLEPM-UHFFFAOYSA-N
XLogP2.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 63248082
N-(thiophen-3-ylmethyl)azetidine-1-carboxamide
CID 130650634
1-piperidin-1-yl-2-(1,3-thiazol-4-ylmethylamino)ethanone
CID 115590354
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
CID 61066727
1-pyrrolidin-1-yl-7-thiophen-3-ylheptan-1-one
CID 155562244
N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110933988
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone (CID 60975399) is 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone is O=C(CNCc1ccsc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone?
The InChIKey is AELOXRPOYDLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c16-13(15-6-3-1-2-4-7-15)10-14-9-12-5-8-17-11-12/h5,8,11,14H,1-4,6-7,9-10H2.
What are the key properties of 1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone?
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.24, 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-(thiophen-3-ylmethylamino)ethanone is sourced from PubChem (CID 60975399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).