1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine

C21H37N3O4S — CID 45221214

IUPAC1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine
SMILESCCCOC1CCCN(Cc2cnc(S(=O)(=O)C3CCCC3)n2CCCOC)C1
InChIInChI=1S/C21H37N3O4S/c1-3-13-28-19-8-6-11-23(17-19)16-18-15-22-21(24(18)12-7-14-27-2)29(25,26)20-9-4-5-10-20/h15,19-20H,3-14,16-17H2,1-2H3
InChIKeyDJKCLWJMIMJKMP-UHFFFAOYSA-N
MW427.61 g/mol
LogP3.03
Rot. Bonds11

About 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine

1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine (PubChem CID 45221214) has the molecular formula C21H37N3O4S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine.

Molecular Properties

Compound Name1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine
PubChem CID45221214
Molecular FormulaC21H37N3O4S
Molecular Weight427.61 g/mol
Exact Mass427.25
IUPAC Name1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine
SMILESCCCOC1CCCN(Cc2cnc(S(=O)(=O)C3CCCC3)n2CCCOC)C1
InChIInChI=1S/C21H37N3O4S/c1-3-13-28-19-8-6-11-23(17-19)16-18-15-22-21(24(18)12-7-14-27-2)29(25,26)20-9-4-5-10-20/h15,19-20H,3-14,16-17H2,1-2H3
InChIKeyDJKCLWJMIMJKMP-UHFFFAOYSA-N
XLogP3.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.03
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 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine?
The IUPAC name of 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine (CID 45221214) is 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine.
What is the SMILES notation for 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine?
The canonical SMILES for 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine is CCCOC1CCCN(Cc2cnc(S(=O)(=O)C3CCCC3)n2CCCOC)C1.
What is the InChIKey of 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine?
The InChIKey is DJKCLWJMIMJKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S/c1-3-13-28-19-8-6-11-23(17-19)16-18-15-22-21(24(18)12-7-14-27-2)29(25,26)20-9-4-5-10-20/h15,19-20H,3-14,16-17H2,1-2H3.
What are the key properties of 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine?
1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine has a molecular weight of 427.61 g/mol, XLogP of 3.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-3-propoxypiperidine is sourced from PubChem (CID 45221214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).