1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole

C26H35N5O3S — CID 4828225

IUPAC1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CN2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C26H35N5O3S/c1-3-31-25-11-10-23(35(32,33)30-12-5-4-6-13-30)19-24(25)27-26(31)20-28-14-16-29(17-15-28)21-8-7-9-22(18-21)34-2/h7-11,18-19H,3-6,12-17,20H2,1-2H3
InChIKeyCRKNDFBROSBRKA-UHFFFAOYSA-N
MW497.67 g/mol
LogP3.56
Rot. Bonds7

About 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole

1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole (PubChem CID 4828225) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
PubChem CID4828225
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CN2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C26H35N5O3S/c1-3-31-25-11-10-23(35(32,33)30-12-5-4-6-13-30)19-24(25)27-26(31)20-28-14-16-29(17-15-28)21-8-7-9-22(18-21)34-2/h7-11,18-19H,3-6,12-17,20H2,1-2H3
InChIKeyCRKNDFBROSBRKA-UHFFFAOYSA-N
XLogP3.56
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
1-(3,4-difluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3700743
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25339361
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38600840
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418020
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole (CID 4828225) is 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole is CCn1c(CN2CCN(c3cccc(OC)c3)CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The InChIKey is CRKNDFBROSBRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-3-31-25-11-10-23(35(32,33)30-12-5-4-6-13-30)19-24(25)27-26(31)20-28-14-16-29(17-15-28)21-8-7-9-22(18-21)34-2/h7-11,18-19H,3-6,12-17,20H2,1-2H3.
What are the key properties of 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole has a molecular weight of 497.67 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 4828225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).