1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one

C15H24N2OS — CID 95726421

IUPAC1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN(C)[C@H]1CCCN(C(=O)CCc2cccs2)CC1
InChIInChI=1S/C15H24N2OS/c1-16(2)13-5-3-10-17(11-9-13)15(18)8-7-14-6-4-12-19-14/h4,6,12-13H,3,5,7-11H2,1-2H3/t13-/m0/s1
InChIKeyKGXYYEWTLPYPDS-ZDUSSCGKSA-N
MW280.44 g/mol
LogP2.62
Rot. Bonds4

About 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one

1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 95726421) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID95726421
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN(C)[C@H]1CCCN(C(=O)CCc2cccs2)CC1
InChIInChI=1S/C15H24N2OS/c1-16(2)13-5-3-10-17(11-9-13)15(18)8-7-14-6-4-12-19-14/h4,6,12-13H,3,5,7-11H2,1-2H3/t13-/m0/s1
InChIKeyKGXYYEWTLPYPDS-ZDUSSCGKSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95758954
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-(4-pyrrol-1-ylpiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110721301
1-cyclopentyl-3-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]urea
CID 110822094
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849723
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
CID 83198787
N-[1-(3-thiophen-2-ylpropanoyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110822076
1-[4-(dimethylamino)azepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 56899647

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one (CID 95726421) is 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one is CN(C)[C@H]1CCCN(C(=O)CCc2cccs2)CC1.
What is the InChIKey of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is KGXYYEWTLPYPDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-16(2)13-5-3-10-17(11-9-13)15(18)8-7-14-6-4-12-19-14/h4,6,12-13H,3,5,7-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 280.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(dimethylamino)azepan-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 95726421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).