4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde

C18H30N4O4S — CID 45201547

IUPAC4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde
SMILESCCCS(=O)(=O)c1ncc(CN2CCCN(C=O)CC2)n1CC1CCCO1
InChIInChI=1S/C18H30N4O4S/c1-2-11-27(24,25)18-19-12-16(22(18)14-17-5-3-10-26-17)13-20-6-4-7-21(15-23)9-8-20/h12,15,17H,2-11,13-14H2,1H3
InChIKeyZCAKKJFOACRNRH-UHFFFAOYSA-N
MW398.53 g/mol
LogP0.91
Rot. Bonds8

About 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde

4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 45201547) has the molecular formula C18H30N4O4S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde
PubChem CID45201547
Molecular FormulaC18H30N4O4S
Molecular Weight398.53 g/mol
Exact Mass398.20
IUPAC Name4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde
SMILESCCCS(=O)(=O)c1ncc(CN2CCCN(C=O)CC2)n1CC1CCCO1
InChIInChI=1S/C18H30N4O4S/c1-2-11-27(24,25)18-19-12-16(22(18)14-17-5-3-10-26-17)13-20-6-4-7-21(15-23)9-8-20/h12,15,17H,2-11,13-14H2,1H3
InChIKeyZCAKKJFOACRNRH-UHFFFAOYSA-N
XLogP0.91
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 28823524
1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 45239287
methyl 2-[methyl-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]amino]acetate
CID 45247932
N-methyl-2-(oxan-4-yl)-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45212708
2-imidazol-1-yl-N-methyl-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45179739
5-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 45221226
4-(2-fluorophenoxy)-1-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]piperidine
CID 42512908
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
CID 45243274
4-methoxy-1-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]piperidine
CID 45244329
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde (CID 45201547) is 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde is CCCS(=O)(=O)c1ncc(CN2CCCN(C=O)CC2)n1CC1CCCO1.
What is the InChIKey of 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is ZCAKKJFOACRNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4S/c1-2-11-27(24,25)18-19-12-16(22(18)14-17-5-3-10-26-17)13-20-6-4-7-21(15-23)9-8-20/h12,15,17H,2-11,13-14H2,1H3.
What are the key properties of 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde?
4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 398.53 g/mol, XLogP of 0.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 45201547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).