1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole

C24H33N5O2S — CID 25339361

IUPAC1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CN2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H33N5O2S/c1-3-29-21-12-11-19(32(30,31)28-15-5-4-6-16-28)17-20(21)25-24(29)18-27-14-8-10-23(27)22-9-7-13-26(22)2/h7,9,11-13,17,23H,3-6,8,10,14-16,18H2,1-2H3/t23-/m0/s1
InChIKeyOVWIDZQXVPKHKD-QHCPKHFHSA-N
MW455.63 g/mol
LogP3.91
Rot. Bonds6

About 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole

1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole (PubChem CID 25339361) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
PubChem CID25339361
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC Name1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CN2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H33N5O2S/c1-3-29-21-12-11-19(32(30,31)28-15-5-4-6-16-28)17-20(21)25-24(29)18-27-14-8-10-23(27)22-9-7-13-26(22)2/h7,9,11-13,17,23H,3-6,8,10,14-16,18H2,1-2H3/t23-/m0/s1
InChIKeyOVWIDZQXVPKHKD-QHCPKHFHSA-N
XLogP3.91
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225
1-cyclopropyl-3-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 30873352
2-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 41169559
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
1-ethyl-N,N-dimethyl-2-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]benzimidazole-5-sulfonamide
CID 56574630
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole (CID 25339361) is 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole is CCn1c(CN2CCC[C@H]2c2cccn2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
The InChIKey is OVWIDZQXVPKHKD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-3-29-21-12-11-19(32(30,31)28-15-5-4-6-16-28)17-20(21)25-24(29)18-27-14-8-10-23(27)22-9-7-13-26(22)2/h7,9,11-13,17,23H,3-6,8,10,14-16,18H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole?
1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole has a molecular weight of 455.63 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 25339361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).