4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine

C17H29N3O3S2 — CID 30852802

IUPAC4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCOCCCn1c(CN2CCSCC2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C17H29N3O3S2/c1-23-10-4-7-20-15(14-19-8-11-24-12-9-19)13-18-17(20)25(21,22)16-5-2-3-6-16/h13,16H,2-12,14H2,1H3
InChIKeyFVEGHHQBKBADHK-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.18
Rot. Bonds8

About 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine

4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine (PubChem CID 30852802) has the molecular formula C17H29N3O3S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine
PubChem CID30852802
Molecular FormulaC17H29N3O3S2
Molecular Weight387.57 g/mol
Exact Mass387.17
IUPAC Name4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine
SMILESCOCCCn1c(CN2CCSCC2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C17H29N3O3S2/c1-23-10-4-7-20-15(14-19-8-11-24-12-9-19)13-18-17(20)25(21,22)16-5-2-3-6-16/h13,16H,2-12,14H2,1H3
InChIKeyFVEGHHQBKBADHK-UHFFFAOYSA-N
XLogP2.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine (CID 30852802) is 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine is COCCCn1c(CN2CCSCC2)cnc1S(=O)(=O)C1CCCC1.
What is the InChIKey of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine?
The InChIKey is FVEGHHQBKBADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S2/c1-23-10-4-7-20-15(14-19-8-11-24-12-9-19)13-18-17(20)25(21,22)16-5-2-3-6-16/h13,16H,2-12,14H2,1H3.
What are the key properties of 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine?
4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine has a molecular weight of 387.57 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 30852802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).