2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone

C24H36N4O5S2 — CID 46097800

IUPAC2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCCOCCCn1c(SCC(=O)N2CCOCC2)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIInChI=1S/C24H36N4O5S2/c1-3-32-13-5-10-28-22-8-7-20(35(30,31)27-9-4-6-19(2)17-27)16-21(22)25-24(28)34-18-23(29)26-11-14-33-15-12-26/h7-8,16,19H,3-6,9-15,17-18H2,1-2H3
InChIKeyCDDKICSJSPVGTR-UHFFFAOYSA-N
MW524.71 g/mol
LogP2.83
Rot. Bonds10

About 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone

2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 46097800) has the molecular formula C24H36N4O5S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID46097800
Molecular FormulaC24H36N4O5S2
Molecular Weight524.71 g/mol
Exact Mass524.21
IUPAC Name2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCCOCCCn1c(SCC(=O)N2CCOCC2)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIInChI=1S/C24H36N4O5S2/c1-3-32-13-5-10-28-22-8-7-20(35(30,31)27-9-4-6-19(2)17-27)16-21(22)25-24(28)34-18-23(29)26-11-14-33-15-12-26/h7-8,16,19H,3-6,9-15,17-18H2,1-2H3
InChIKeyCDDKICSJSPVGTR-UHFFFAOYSA-N
XLogP2.83
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone (CID 46097800) is 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone is CCOCCCn1c(SCC(=O)N2CCOCC2)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21.
What is the InChIKey of 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is CDDKICSJSPVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S2/c1-3-32-13-5-10-28-22-8-7-20(35(30,31)27-9-4-6-19(2)17-27)16-21(22)25-24(28)34-18-23(29)26-11-14-33-15-12-26/h7-8,16,19H,3-6,9-15,17-18H2,1-2H3.
What are the key properties of 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 524.71 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 46097800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).