1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

C26H34FN3O3S2 — CID 92773397

IUPAC1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESCCOCCCn1c(SCc2ccc(C)c(F)c2)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21
InChIInChI=1S/C26H34FN3O3S2/c1-4-33-14-6-13-30-25-11-10-22(35(31,32)29-12-5-7-19(2)17-29)16-24(25)28-26(30)34-18-21-9-8-20(3)23(27)15-21/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/t19-/m1/s1
InChIKeyDTBGGHDVKCMXFA-LJQANCHMSA-N
MW519.71 g/mol
LogP5.62
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (PubChem CID 92773397) has the molecular formula C26H34FN3O3S2 and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
PubChem CID92773397
Molecular FormulaC26H34FN3O3S2
Molecular Weight519.71 g/mol
Exact Mass519.20
IUPAC Name1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESCCOCCCn1c(SCc2ccc(C)c(F)c2)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21
InChIInChI=1S/C26H34FN3O3S2/c1-4-33-14-6-13-30-25-11-10-22(35(31,32)29-12-5-7-19(2)17-29)16-24(25)28-26(30)34-18-21-9-8-20(3)23(27)15-21/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/t19-/m1/s1
InChIKeyDTBGGHDVKCMXFA-LJQANCHMSA-N
XLogP5.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46098073
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)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454
1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46098070
4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773382
3-[[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 46096297
methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98182564
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (CID 92773397) is 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is CCOCCCn1c(SCc2ccc(C)c(F)c2)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The InChIKey is DTBGGHDVKCMXFA-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34FN3O3S2/c1-4-33-14-6-13-30-25-11-10-22(35(31,32)29-12-5-7-19(2)17-29)16-24(25)28-26(30)34-18-21-9-8-20(3)23(27)15-21/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole has a molecular weight of 519.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is sourced from PubChem (CID 92773397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).