1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane

C16H28N4O3S — CID 134160851

IUPAC1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
SMILESCC(C)c1nc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cn1C
InChIInChI=1S/C16H28N4O3S/c1-13(2)16-17-15(11-18(16)3)24(21,22)20-7-4-6-19(8-9-20)14-5-10-23-12-14/h11,13-14H,4-10,12H2,1-3H3
InChIKeySONLQDJZZAHMGD-UHFFFAOYSA-N
MW356.49 g/mol
LogP1.03
Rot. Bonds4

About 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane

1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane (PubChem CID 134160851) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
PubChem CID134160851
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC Name1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
SMILESCC(C)c1nc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cn1C
InChIInChI=1S/C16H28N4O3S/c1-13(2)16-17-15(11-18(16)3)24(21,22)20-7-4-6-19(8-9-20)14-5-10-23-12-14/h11,13-14H,4-10,12H2,1-3H3
InChIKeySONLQDJZZAHMGD-UHFFFAOYSA-N
XLogP1.03
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(oxolan-3-yl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 131901038
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134160894
3-(4-methylpiperazin-1-yl)-6-[4-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]pyridazine
CID 122336564
1-[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-4-pyridin-2-ylpiperazine
CID 126893366
1-methyl-4-(oxolan-3-yl)-1,4-diazepane
CID 143294368
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134161100
6-methyl-2-[[1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]pyridazin-3-one
CID 126863917
4-[[4-(oxolan-3-yl)-1,4-diazepan-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 134161234
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxolan-3-yl)piperazine
CID 170143862
4-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]sulfonyl-1-methyl-2-propan-2-ylimidazole
CID 126901280
5-methyl-1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 122106242
1-(oxolan-3-yl)-4-(2-phenylethylsulfonyl)-1,4-diazepane
CID 134161023

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The IUPAC name of 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane (CID 134160851) is 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane.
What is the SMILES notation for 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The canonical SMILES for 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane is CC(C)c1nc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cn1C.
What is the InChIKey of 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
The InChIKey is SONLQDJZZAHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-13(2)16-17-15(11-18(16)3)24(21,22)20-7-4-6-19(8-9-20)14-5-10-23-12-14/h11,13-14H,4-10,12H2,1-3H3.
What are the key properties of 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane?
1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane has a molecular weight of 356.49 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane is sourced from PubChem (CID 134160851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).