1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole

C25H27F4N3O2S2 — CID 46096413

IUPAC1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cc(F)c(F)c(F)c2F)n3C2CCCC2)C1
InChIInChI=1S/C25H27F4N3O2S2/c1-15-5-4-10-31(13-15)36(33,34)18-8-9-21-20(12-18)30-25(32(21)17-6-2-3-7-17)35-14-16-11-19(26)23(28)24(29)22(16)27/h8-9,11-12,15,17H,2-7,10,13-14H2,1H3
InChIKeyDCSIAPIUCZQIJB-UHFFFAOYSA-N
MW541.64 g/mol
LogP6.42
Rot. Bonds6

About 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole

1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole (PubChem CID 46096413) has the molecular formula C25H27F4N3O2S2 and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
PubChem CID46096413
Molecular FormulaC25H27F4N3O2S2
Molecular Weight541.64 g/mol
Exact Mass541.15
IUPAC Name1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
SMILESCC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cc(F)c(F)c(F)c2F)n3C2CCCC2)C1
InChIInChI=1S/C25H27F4N3O2S2/c1-15-5-4-10-31(13-15)36(33,34)18-8-9-21-20(12-18)30-25(32(21)17-6-2-3-7-17)35-14-16-11-19(26)23(28)24(29)22(16)27/h8-9,11-12,15,17H,2-7,10,13-14H2,1H3
InChIKeyDCSIAPIUCZQIJB-UHFFFAOYSA-N
XLogP6.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92772895
2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 98341470
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98237845
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096196

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
The IUPAC name of 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole (CID 46096413) is 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole.
What is the SMILES notation for 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
The canonical SMILES for 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole is CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cc(F)c(F)c(F)c2F)n3C2CCCC2)C1.
What is the InChIKey of 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
The InChIKey is DCSIAPIUCZQIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O2S2/c1-15-5-4-10-31(13-15)36(33,34)18-8-9-21-20(12-18)30-25(32(21)17-6-2-3-7-17)35-14-16-11-19(26)23(28)24(29)22(16)27/h8-9,11-12,15,17H,2-7,10,13-14H2,1H3.
What are the key properties of 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole?
1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole has a molecular weight of 541.64 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole is sourced from PubChem (CID 46096413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).