1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one

C14H26N2O3S — CID 109026751

IUPAC1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
SMILESCN(CCC(=O)N1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O3S/c1-15(13-7-11-20(18,19)12-13)10-6-14(17)16-8-4-2-3-5-9-16/h13H,2-12H2,1H3
InChIKeyMMQONRZPKHQBBF-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.90
Rot. Bonds4

About 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one

1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one (PubChem CID 109026751) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
PubChem CID109026751
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one
SMILESCN(CCC(=O)N1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O3S/c1-15(13-7-11-20(18,19)12-13)10-6-14(17)16-8-4-2-3-5-9-16/h13H,2-12H2,1H3
InChIKeyMMQONRZPKHQBBF-UHFFFAOYSA-N
XLogP0.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013810
N-(1,1-dioxothiolan-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113140500
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
3-[methyl-(4-methylcyclohexyl)amino]-1-piperidin-1-ylpropan-1-one
CID 60500884
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 131951934
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 97203723
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 118770079
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(1-piperidin-1-ylcyclopentyl)methyl]propanamide;formic acid
CID 154907331
3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980404

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one (CID 109026751) is 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one is CN(CCC(=O)N1CCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
The InChIKey is MMQONRZPKHQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-15(13-7-11-20(18,19)12-13)10-6-14(17)16-8-4-2-3-5-9-16/h13H,2-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one?
1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one has a molecular weight of 302.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propan-1-one is sourced from PubChem (CID 109026751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).