2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium

C25H35N4O4S+ — CID 145298022

IUPAC2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
SMILESCOC(=O)c1coc(C2CN(CCCc3nc4ccccc4n3COCC[S+](C)C(C)C)C2)n1
InChIInChI=1S/C25H35N4O4S/c1-18(2)34(4)13-12-32-17-29-22-9-6-5-8-20(22)26-23(29)10-7-11-28-14-19(15-28)24-27-21(16-33-24)25(30)31-3/h5-6,8-9,16,18-19H,7,10-15,17H2,1-4H3/q+1
InChIKeyWKTNVRUSLIPKJQ-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.47
Rot. Bonds12

About 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium

2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium (PubChem CID 145298022) has the molecular formula C25H35N4O4S+ and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium.

Molecular Properties

Compound Name2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
PubChem CID145298022
Molecular FormulaC25H35N4O4S+
Molecular Weight487.65 g/mol
Exact Mass487.24
IUPAC Name2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium
SMILESCOC(=O)c1coc(C2CN(CCCc3nc4ccccc4n3COCC[S+](C)C(C)C)C2)n1
InChIInChI=1S/C25H35N4O4S/c1-18(2)34(4)13-12-32-17-29-22-9-6-5-8-20(22)26-23(29)10-7-11-28-14-19(15-28)24-27-21(16-33-24)25(30)31-3/h5-6,8-9,16,18-19H,7,10-15,17H2,1-4H3/q+1
InChIKeyWKTNVRUSLIPKJQ-UHFFFAOYSA-N
XLogP3.47
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 2947583
methyl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995551
2-methoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]acetamide
CID 16981376
methyl 5-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
CID 121240734
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
N-[3-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981841
propan-2-yl 2-[2-(3-hydroxypropyl)benzimidazol-1-yl]acetate
CID 16995553
N-[5-[1-(3-methylbutyl)benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16988953
N-[3-(1-heptylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 18811164
2-methyl-N-[3-(1-undecylbenzimidazol-2-yl)propyl]propanamide
CID 16980820
N-[3-(1-hexylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 18811165

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?
The IUPAC name of 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium (CID 145298022) is 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium.
What is the SMILES notation for 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?
The canonical SMILES for 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium is COC(=O)c1coc(C2CN(CCCc3nc4ccccc4n3COCC[S+](C)C(C)C)C2)n1.
What is the InChIKey of 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?
The InChIKey is WKTNVRUSLIPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N4O4S/c1-18(2)34(4)13-12-32-17-29-22-9-6-5-8-20(22)26-23(29)10-7-11-28-14-19(15-28)24-27-21(16-33-24)25(30)31-3/h5-6,8-9,16,18-19H,7,10-15,17H2,1-4H3/q+1.
What are the key properties of 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium?
2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium has a molecular weight of 487.65 g/mol, XLogP of 3.47, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[3-(4-methoxycarbonyl-1,3-oxazol-2-yl)azetidin-1-yl]propyl]benzimidazol-1-yl]methoxy]ethyl-methyl-propan-2-ylsulfanium is sourced from PubChem (CID 145298022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).