1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole

C25H30F3N3O3S2 — CID 46098070

IUPAC1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
SMILESCCOCCCn1c(SCc2c(F)ccc(F)c2F)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIInChI=1S/C25H30F3N3O3S2/c1-3-34-13-5-12-31-23-10-7-18(36(32,33)30-11-4-6-17(2)15-30)14-22(23)29-25(31)35-16-19-20(26)8-9-21(27)24(19)28/h7-10,14,17H,3-6,11-13,15-16H2,1-2H3
InChIKeyJWGAQDQMSHQJFL-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.59
Rot. Bonds10

About 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole

1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 46098070) has the molecular formula C25H30F3N3O3S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
PubChem CID46098070
Molecular FormulaC25H30F3N3O3S2
Molecular Weight541.66 g/mol
Exact Mass541.17
IUPAC Name1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
SMILESCCOCCCn1c(SCc2c(F)ccc(F)c2F)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21
InChIInChI=1S/C25H30F3N3O3S2/c1-3-34-13-5-12-31-23-10-7-18(36(32,33)30-11-4-6-17(2)15-30)14-22(23)29-25(31)35-16-19-20(26)8-9-21(27)24(19)28/h7-10,14,17H,3-6,11-13,15-16H2,1-2H3
InChIKeyJWGAQDQMSHQJFL-UHFFFAOYSA-N
XLogP5.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98394488
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-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773397
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46098073
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096457
4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
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
2-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773436
3-[[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 46096297
3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773382
2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097800

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole (CID 46098070) is 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole is CCOCCCn1c(SCc2c(F)ccc(F)c2F)nc2cc(S(=O)(=O)N3CCCC(C)C3)ccc21.
What is the InChIKey of 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole?
The InChIKey is JWGAQDQMSHQJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3O3S2/c1-3-34-13-5-12-31-23-10-7-18(36(32,33)30-11-4-6-17(2)15-30)14-22(23)29-25(31)35-16-19-20(26)8-9-21(27)24(19)28/h7-10,14,17H,3-6,11-13,15-16H2,1-2H3.
What are the key properties of 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole?
1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 541.66 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 46098070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).