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

C17H27N3O3S2 — CID 45220977

IUPAC4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine
SMILESO=S(=O)(CC1CC1)c1ncc(CN2CCSCC2)n1CC1CCCO1
InChIInChI=1S/C17H27N3O3S2/c21-25(22,13-14-3-4-14)17-18-10-15(11-19-5-8-24-9-6-19)20(17)12-16-2-1-7-23-16/h10,14,16H,1-9,11-13H2
InChIKeyINVVQAWALBSSJR-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.79
Rot. Bonds7

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

4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine (PubChem CID 45220977) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine
PubChem CID45220977
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine
SMILESO=S(=O)(CC1CC1)c1ncc(CN2CCSCC2)n1CC1CCCO1
InChIInChI=1S/C17H27N3O3S2/c21-25(22,13-14-3-4-14)17-18-10-15(11-19-5-8-24-9-6-19)20(17)12-16-2-1-7-23-16/h10,14,16H,1-9,11-13H2
InChIKeyINVVQAWALBSSJR-UHFFFAOYSA-N
XLogP1.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine (CID 45220977) is 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine is O=S(=O)(CC1CC1)c1ncc(CN2CCSCC2)n1CC1CCCO1.
What is the InChIKey of 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
The InChIKey is INVVQAWALBSSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c21-25(22,13-14-3-4-14)17-18-10-15(11-19-5-8-24-9-6-19)20(17)12-16-2-1-7-23-16/h10,14,16H,1-9,11-13H2.
What are the key properties of 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine has a molecular weight of 385.56 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 45220977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).