1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone

C17H26N2OS — CID 75434921

IUPAC1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCCSCc2ccccc2)CC1
InChIInChI=1S/C17H26N2OS/c1-16(20)19-11-5-9-18(12-13-19)10-6-14-21-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3
InChIKeyXMSKKFILPZBTCA-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 75434921) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID75434921
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCCSCc2ccccc2)CC1
InChIInChI=1S/C17H26N2OS/c1-16(20)19-11-5-9-18(12-13-19)10-6-14-21-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3
InChIKeyXMSKKFILPZBTCA-UHFFFAOYSA-N
XLogP2.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.86
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

Prosulfocarb
CID 62020
1-Methyl-4-[(phenylthio)acetyl]-1,4-diazepane
CID 6467918
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
CID 16195906
N-methyl-1-[3-(methylthio)propanoyl]-N-(2-phenylethyl)piperidin-3-amine
CID 23723498
Carbamic acid, dibutylthio-, S-benzyl ester
CID 162654
4-(2-Benzylsulfanyl-acetyl)-piperazine-1-carboxylic acid ethyl ester
CID 801416
2-(benzylsulfonyl)-N,N-diisobutylacetamide
CID 2218678
1-Methyl-4-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepan-5-one
CID 16060962
4-[2-(4-Methylphenyl)sulfanylethyl]-1-propyl-1,4-diazepan-5-one
CID 16060969
1-(2-Methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761228
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761286
4-(2-Phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
CID 24761287

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone (CID 75434921) is 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCCSCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XMSKKFILPZBTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-16(20)19-11-5-9-18(12-13-19)10-6-14-21-15-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3.
What are the key properties of 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 306.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzylsulfanylpropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 75434921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).