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

C15H28N2O2S — CID 84589084

IUPAC1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one
SMILESCC(CC(=O)N1CCCCCC1)NCC1(O)CCSC1
InChIInChI=1S/C15H28N2O2S/c1-13(16-11-15(19)6-9-20-12-15)10-14(18)17-7-4-2-3-5-8-17/h13,16,19H,2-12H2,1H3
InChIKeyNCCMDJTYVKKFOH-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.63
Rot. Bonds5

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

1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one (PubChem CID 84589084) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one
PubChem CID84589084
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one
SMILESCC(CC(=O)N1CCCCCC1)NCC1(O)CCSC1
InChIInChI=1S/C15H28N2O2S/c1-13(16-11-15(19)6-9-20-12-15)10-14(18)17-7-4-2-3-5-8-17/h13,16,19H,2-12H2,1H3
InChIKeyNCCMDJTYVKKFOH-UHFFFAOYSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 119161656
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[(3-hydroxythiolan-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 119161652
1-(azepan-1-yl)-3-[(4-methylsulfanyloxan-4-yl)methylamino]butan-1-one
CID 84596043
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
ethyl 3-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 65122002
(3S)-3-[[[(2R)-hex-5-en-2-yl]amino]methyl]thiolan-3-ol
CID 99636838
3-[(1-cyclopentylethylamino)methyl]thiolan-3-ol
CID 115726349
(2S)-2-[(1-hydroxycyclobutyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 138016410
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanamide
CID 115676331
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-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one (CID 84589084) is 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one is CC(CC(=O)N1CCCCCC1)NCC1(O)CCSC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one?
The InChIKey is NCCMDJTYVKKFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-13(16-11-15(19)6-9-20-12-15)10-14(18)17-7-4-2-3-5-8-17/h13,16,19H,2-12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one?
1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one has a molecular weight of 300.47 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(3-hydroxythiolan-3-yl)methylamino]butan-1-one is sourced from PubChem (CID 84589084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).