[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone

C26H35N5O3S2 — CID 21050274

IUPAC[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone
SMILESCCSc1nc2cc(SOOC)ccc2n1C1CCN(C(=O)C2CCN(Cc3cc[nH]c3)CC2)CC1
InChIInChI=1S/C26H35N5O3S2/c1-3-35-26-28-23-16-22(36-34-33-2)4-5-24(23)31(26)21-9-14-30(15-10-21)25(32)20-7-12-29(13-8-20)18-19-6-11-27-17-19/h4-6,11,16-17,20-21,27H,3,7-10,12-15,18H2,1-2H3
InChIKeyFNQZJUPFJQNCBR-UHFFFAOYSA-N
MW529.73 g/mol
LogP5.14
Rot. Bonds9

About [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone

[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone (PubChem CID 21050274) has the molecular formula C26H35N5O3S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone
PubChem CID21050274
Molecular FormulaC26H35N5O3S2
Molecular Weight529.73 g/mol
Exact Mass529.22
IUPAC Name[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone
SMILESCCSc1nc2cc(SOOC)ccc2n1C1CCN(C(=O)C2CCN(Cc3cc[nH]c3)CC2)CC1
InChIInChI=1S/C26H35N5O3S2/c1-3-35-26-28-23-16-22(36-34-33-2)4-5-24(23)31(26)21-9-14-30(15-10-21)25(32)20-7-12-29(13-8-20)18-19-6-11-27-17-19/h4-6,11,16-17,20-21,27H,3,7-10,12-15,18H2,1-2H3
InChIKeyFNQZJUPFJQNCBR-UHFFFAOYSA-N
XLogP5.14
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 142821019
[4-(5-bromo-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050306
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-butan-2-ylsulfanyl-5-methylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068412
[1-(furan-3-ylmethyl)piperidin-4-yl]-[4-(2-methylsulfanyl-5-methylsulfonylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050193
5-[[4-[1-[4-(5-bromo-2-ethylsulfanylbenzimidazol-1-yl)piperidin-1-yl]ethenyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 89245191
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(2-ethyl-5-fluorobenzimidazol-1-yl)piperidin-1-yl]methanone
CID 21050139
2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61465053
2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 47058492
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(5-methyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 71068471
[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(thiophen-3-ylmethyl)piperidin-4-yl]methanone
CID 21050324
[4-(5-methylsulfonyl-2-pyridin-2-ylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 21050345
1-(2-hydroxyethyl)-3-[1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 71178002

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone (CID 21050274) is [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone is CCSc1nc2cc(SOOC)ccc2n1C1CCN(C(=O)C2CCN(Cc3cc[nH]c3)CC2)CC1.
What is the InChIKey of [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is FNQZJUPFJQNCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3S2/c1-3-35-26-28-23-16-22(36-34-33-2)4-5-24(23)31(26)21-9-14-30(15-10-21)25(32)20-7-12-29(13-8-20)18-19-6-11-27-17-19/h4-6,11,16-17,20-21,27H,3,7-10,12-15,18H2,1-2H3.
What are the key properties of [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone?
[4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 529.73 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylsulfanyl-5-methylperoxysulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 21050274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).