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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097805
N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92768965
N-[2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 46096468
1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98394488
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096457
1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46098070
methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98182564
4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773397
1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46098073
2-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773436

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).