ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane

C24H31N3OS — CID 90714969

IUPACethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane
SMILESCC=S(=O)(c1ccccc1)n1c(C)nc2c(CC3CCNC(C)CC3)cccc21
InChIInChI=1S/C24H31N3OS/c1-4-29(28,22-10-6-5-7-11-22)27-19(3)26-24-21(9-8-12-23(24)27)17-20-14-13-18(2)25-16-15-20/h4-12,18,20,25H,13-17H2,1-3H3
InChIKeyNUANMPRTQTZJAJ-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.59
Rot. Bonds4

About ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane

ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane (PubChem CID 90714969) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Nameethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane
PubChem CID90714969
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Nameethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane
SMILESCC=S(=O)(c1ccccc1)n1c(C)nc2c(CC3CCNC(C)CC3)cccc21
InChIInChI=1S/C24H31N3OS/c1-4-29(28,22-10-6-5-7-11-22)27-19(3)26-24-21(9-8-12-23(24)27)17-20-14-13-18(2)25-16-15-20/h4-12,18,20,25H,13-17H2,1-3H3
InChIKeyNUANMPRTQTZJAJ-UHFFFAOYSA-N
XLogP4.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-4-(piperidin-4-ylmethyl)benzimidazole
CID 117360773
1-(benzenesulfonyl)-2-methyl-4-[(3S)-3-methylpiperazin-1-yl]benzimidazole
CID 46206303
1-(benzenesulfonyl)-4-(4-hydroxypiperazin-1-yl)-2-methylbenzimidazole
CID 156596830
1-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 113332313
1-(5-chloronaphthalen-1-yl)sulfonyl-2-methyl-4-[(3R)-3-methylpiperazin-1-yl]benzimidazole
CID 46206656
2-[2-aminoethyl-[1-(benzenesulfonyl)-2-methylbenzimidazol-4-yl]amino]acetic acid
CID 146019540
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
(2S,5R)-5-benzyl-2-methylpiperidine
CID 130765176
1-methyl-3-(piperidin-4-ylmethyl)indazole
CID 84692872
2-[3-(benzenesulfonyl)indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935305
1-(4-chlorophenyl)sulfonyl-2-methyl-4-piperazin-1-ylbenzimidazole
CID 46204683
4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-benzothiazole
CID 117439002

Frequently Asked Questions

What is the IUPAC name of ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane?
The IUPAC name of ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane (CID 90714969) is ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane?
The canonical SMILES for ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane is CC=S(=O)(c1ccccc1)n1c(C)nc2c(CC3CCNC(C)CC3)cccc21.
What is the InChIKey of ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane?
The InChIKey is NUANMPRTQTZJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-4-29(28,22-10-6-5-7-11-22)27-19(3)26-24-21(9-8-12-23(24)27)17-20-14-13-18(2)25-16-15-20/h4-12,18,20,25H,13-17H2,1-3H3.
What are the key properties of ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane?
ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane has a molecular weight of 409.60 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-[2-methyl-4-[(7-methylazepan-4-yl)methyl]benzimidazol-1-yl]-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 90714969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).