1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one

C17H32N2O2S — CID 84596043

IUPAC1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one
SMILESCSC1(CNC(C)CC(=O)N2CCCCCC2)CCOCC1
InChIInChI=1S/C17H32N2O2S/c1-15(13-16(20)19-9-5-3-4-6-10-19)18-14-17(22-2)7-11-21-12-8-17/h15,18H,3-14H2,1-2H3
InChIKeyKLLMZCASCILWMS-UHFFFAOYSA-N
MW328.52 g/mol
LogP2.67
Rot. Bonds6

About 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one

1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one (PubChem CID 84596043) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one
PubChem CID84596043
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one
SMILESCSC1(CNC(C)CC(=O)N2CCCCCC2)CCOCC1
InChIInChI=1S/C17H32N2O2S/c1-15(13-16(20)19-9-5-3-4-6-10-19)18-14-17(22-2)7-11-21-12-8-17/h15,18H,3-14H2,1-2H3
InChIKeyKLLMZCASCILWMS-UHFFFAOYSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 111520845
2-[(1-methylsulfanylcyclopropyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 107266231
1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one
CID 84589084
N-[(4-methylsulfanyloxan-4-yl)methyl]hexan-2-amine
CID 115892010
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
(2R)-2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]propanamide
CID 119336130
N-[(4-methylsulfanyloxan-4-yl)methyl]pentan-3-amine
CID 115892015
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556
3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanamide
CID 115676331
4-acetyl-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide
CID 119139339
3-(butan-2-ylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 170295509

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one (CID 84596043) is 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one is CSC1(CNC(C)CC(=O)N2CCCCCC2)CCOCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one?
The InChIKey is KLLMZCASCILWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-15(13-16(20)19-9-5-3-4-6-10-19)18-14-17(22-2)7-11-21-12-8-17/h15,18H,3-14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one?
1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one has a molecular weight of 328.52 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one is sourced from PubChem (CID 84596043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).