1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane

C20H33N3O3S — CID 45252952

IUPAC1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane
SMILESO=S(=O)(CC1CC1)c1ncc(CN2CCCCCCC2)n1CC1CCCO1
InChIInChI=1S/C20H33N3O3S/c24-27(25,16-17-8-9-17)20-21-13-18(23(20)15-19-7-6-12-26-19)14-22-10-4-2-1-3-5-11-22/h13,17,19H,1-12,14-16H2
InChIKeyJYSIHFQSGIQUCU-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.01
Rot. Bonds7

About 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane

1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane (PubChem CID 45252952) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane
PubChem CID45252952
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane
SMILESO=S(=O)(CC1CC1)c1ncc(CN2CCCCCCC2)n1CC1CCCO1
InChIInChI=1S/C20H33N3O3S/c24-27(25,16-17-8-9-17)20-21-13-18(23(20)15-19-7-6-12-26-19)14-22-10-4-2-1-3-5-11-22/h13,17,19H,1-12,14-16H2
InChIKeyJYSIHFQSGIQUCU-UHFFFAOYSA-N
XLogP3.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine
CID 45185543
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 45207185
4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine
CID 45210739
(1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)methanol
CID 45216013
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 45220977
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
((2S)-1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)methanol
CID 25274703
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine
CID 28330773
1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 42094398
1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}azocane
CID 42455147

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane?
The IUPAC name of 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane (CID 45252952) is 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane.
What is the SMILES notation for 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane?
The canonical SMILES for 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane is O=S(=O)(CC1CC1)c1ncc(CN2CCCCCCC2)n1CC1CCCO1.
What is the InChIKey of 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane?
The InChIKey is JYSIHFQSGIQUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c24-27(25,16-17-8-9-17)20-21-13-18(23(20)15-19-7-6-12-26-19)14-22-10-4-2-1-3-5-11-22/h13,17,19H,1-12,14-16H2.
What are the key properties of 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane?
1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane has a molecular weight of 395.57 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]azocane is sourced from PubChem (CID 45252952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).