1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one

C19H34N4O3S — CID 25274562

IUPAC1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESCCCCn1c(CN2CCNC(=O)CC2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C19H34N4O3S/c1-4-5-10-23-17(15-22-11-8-18(24)20-9-12-22)14-21-19(23)27(25,26)13-6-7-16(2)3/h14,16H,4-13,15H2,1-3H3,(H,20,24)
InChIKeyJXLWBJBYTQSSBF-UHFFFAOYSA-N
MW398.57 g/mol
LogP2.21
Rot. Bonds10

About 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one

1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one (PubChem CID 25274562) has the molecular formula C19H34N4O3S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
PubChem CID25274562
Molecular FormulaC19H34N4O3S
Molecular Weight398.57 g/mol
Exact Mass398.24
IUPAC Name1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESCCCCn1c(CN2CCNC(=O)CC2)cnc1S(=O)(=O)CCCC(C)C
InChIInChI=1S/C19H34N4O3S/c1-4-5-10-23-17(15-22-11-8-18(24)20-9-12-22)14-21-19(23)27(25,26)13-6-7-16(2)3/h14,16H,4-13,15H2,1-3H3,(H,20,24)
InChIKeyJXLWBJBYTQSSBF-UHFFFAOYSA-N
XLogP2.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclopropylmethyl)-8-ethylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-6-carboxamide
CID 118740791
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(methyl)amine
CID 25273955
1-acetyl-4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane
CID 25274489
4-({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,4-diazepane-1-carbaldehyde
CID 28230573
2-(4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide
CID 28666213
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)isopropyl(methyl)amine
CID 42195234
1-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-4-(1-piperidinylcarbonyl)piperidine
CID 42520757
5-{[{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone
CID 45170410
4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-ethyl-2-piperazinone
CID 45179161
N-[(1-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)methyl]acetamide
CID 45190169
1-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxamide
CID 25287027
(4R)-4-[[(3-butyl-2-cyclohexylsulfonylimidazol-4-yl)methyl-methylamino]methyl]-1-ethylpyrrolidin-2-one
CID 26391032

Frequently Asked Questions

What is the IUPAC name of 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one (CID 25274562) is 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one is CCCCn1c(CN2CCNC(=O)CC2)cnc1S(=O)(=O)CCCC(C)C.
What is the InChIKey of 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is JXLWBJBYTQSSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S/c1-4-5-10-23-17(15-22-11-8-18(24)20-9-12-22)14-21-19(23)27(25,26)13-6-7-16(2)3/h14,16H,4-13,15H2,1-3H3,(H,20,24).
What are the key properties of 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one?
1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 398.57 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-butyl-2-(4-methylpentylsulfonyl)imidazol-4-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 25274562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).