1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone

C13H26N2O2S — CID 114151959

IUPAC1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone
SMILESCSC(CO)C(C)NCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O2S/c1-11(12(10-16)18-2)14-9-13(17)15-7-5-3-4-6-8-15/h11-12,14,16H,3-10H2,1-2H3
InChIKeyIHYGHZALUAMDCX-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.09
Rot. Bonds6

About 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone

1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone (PubChem CID 114151959) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone
PubChem CID114151959
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone
SMILESCSC(CO)C(C)NCC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O2S/c1-11(12(10-16)18-2)14-9-13(17)15-7-5-3-4-6-8-15/h11-12,14,16H,3-10H2,1-2H3
InChIKeyIHYGHZALUAMDCX-UHFFFAOYSA-N
XLogP1.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone with MolForge

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Related Compounds

2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362
1-(azepan-1-yl)-2-(3-methylpentan-2-ylamino)ethanone
CID 54950649
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
1-(azepan-1-yl)-2-(1,3-dihydroxypropan-2-ylamino)ethanone
CID 65314653
3-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 103801482
2-(1-hydroxybutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43392797
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556
2-[(3-hydroxy-2-methylpropyl)amino]-1-piperidin-1-ylethanone
CID 65036162
2-(1-hydroxypropan-2-ylsulfanyl)-1-piperidin-1-ylethanone
CID 115659711
2-(4-methylpentan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 43372218

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone (CID 114151959) is 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone is CSC(CO)C(C)NCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone?
The InChIKey is IHYGHZALUAMDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(12(10-16)18-2)14-9-13(17)15-7-5-3-4-6-8-15/h11-12,14,16H,3-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone?
1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone has a molecular weight of 274.43 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethanone is sourced from PubChem (CID 114151959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).