2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

C16H30N2OS — CID 134066589

IUPAC2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSCCN2CCCCCC2)C1
InChIInChI=1S/C16H30N2OS/c1-15-7-6-10-18(13-15)16(19)14-20-12-11-17-8-4-2-3-5-9-17/h15H,2-14H2,1H3
InChIKeyMSJJRFHDLJRNQH-UHFFFAOYSA-N
MW298.50 g/mol
LogP2.85
Rot. Bonds5

About 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 134066589) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID134066589
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC Name2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSCCN2CCCCCC2)C1
InChIInChI=1S/C16H30N2OS/c1-15-7-6-10-18(13-15)16(19)14-20-12-11-17-8-4-2-3-5-9-17/h15H,2-14H2,1H3
InChIKeyMSJJRFHDLJRNQH-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
2-amino-4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60929526
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-(4-acetylpiperazin-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109018325
1-(3-methylpiperidin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82021369
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
2-(azocan-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87012815
(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95147563
2-[1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]acetic acid
CID 62689102
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 134066589) is 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CSCCN2CCCCCC2)C1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is MSJJRFHDLJRNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-15-7-6-10-18(13-15)16(19)14-20-12-11-17-8-4-2-3-5-9-17/h15H,2-14H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 298.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 134066589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).