4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine

C18H31N3O3S2 — CID 25278404

IUPAC4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCOCCn1c(CN2CCSCC2)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C18H31N3O3S2/c1-24-10-7-21-17(14-20-8-11-25-12-9-20)13-19-18(21)26(22,23)15-16-5-3-2-4-6-16/h13,16H,2-12,14-15H2,1H3
InChIKeyHIJJKWJNOPITIN-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.43
Rot. Bonds8

About 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine

4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine (PubChem CID 25278404) has the molecular formula C18H31N3O3S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine
PubChem CID25278404
Molecular FormulaC18H31N3O3S2
Molecular Weight401.60 g/mol
Exact Mass401.18
IUPAC Name4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCOCCn1c(CN2CCSCC2)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C18H31N3O3S2/c1-24-10-7-21-17(14-20-8-11-25-12-9-20)13-19-18(21)26(22,23)15-16-5-3-2-4-6-16/h13,16H,2-12,14-15H2,1H3
InChIKeyHIJJKWJNOPITIN-UHFFFAOYSA-N
XLogP2.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine (CID 25278404) is 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine is COCCn1c(CN2CCSCC2)cnc1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine?
The InChIKey is HIJJKWJNOPITIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3S2/c1-24-10-7-21-17(14-20-8-11-25-12-9-20)13-19-18(21)26(22,23)15-16-5-3-2-4-6-16/h13,16H,2-12,14-15H2,1H3.
What are the key properties of 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine?
4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine has a molecular weight of 401.60 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 25278404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).