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

C14H23N3O3S2 — CID 45182028

IUPAC4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCS(=O)(=O)c1ncc(CN2CCSCC2)n1CC1CCCO1
InChIInChI=1S/C14H23N3O3S2/c1-22(18,19)14-15-9-12(10-16-4-7-21-8-5-16)17(14)11-13-3-2-6-20-13/h9,13H,2-8,10-11H2,1H3
InChIKeyYHCCTUQLKZOSCU-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.01
Rot. Bonds5

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

4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine (PubChem CID 45182028) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine
PubChem CID45182028
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCS(=O)(=O)c1ncc(CN2CCSCC2)n1CC1CCCO1
InChIInChI=1S/C14H23N3O3S2/c1-22(18,19)14-15-9-12(10-16-4-7-21-8-5-16)17(14)11-13-3-2-6-20-13/h9,13H,2-8,10-11H2,1H3
InChIKeyYHCCTUQLKZOSCU-UHFFFAOYSA-N
XLogP1.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
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
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-piperidinol
CID 45216916
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
Sdccgsbi-0114825.P001
CID 28394144
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
Sdccgsbi-0117255.P001
CID 42529828

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine (CID 45182028) is 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine is CS(=O)(=O)c1ncc(CN2CCSCC2)n1CC1CCCO1.
What is the InChIKey of 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
The InChIKey is YHCCTUQLKZOSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-22(18,19)14-15-9-12(10-16-4-7-21-8-5-16)17(14)11-13-3-2-6-20-13/h9,13H,2-8,10-11H2,1H3.
What are the key properties of 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine?
4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine has a molecular weight of 345.49 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 45182028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).