3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

C25H26ClN3S — CID 46309003

IUPAC3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1c(C(Sc2ccccc2)c2ccccc2)nc2cc(Cl)ccc21
InChIInChI=1S/C25H26ClN3S/c1-28(2)16-9-17-29-23-15-14-20(26)18-22(23)27-25(29)24(19-10-5-3-6-11-19)30-21-12-7-4-8-13-21/h3-8,10-15,18,24H,9,16-17H2,1-2H3
InChIKeyWGVGSOYBPQRYEE-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.52
Rot. Bonds8

About 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46309003) has the molecular formula C25H26ClN3S and a molecular weight of 436.02 g/mol. Its IUPAC name is 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID46309003
Molecular FormulaC25H26ClN3S
Molecular Weight436.02 g/mol
Exact Mass435.15
IUPAC Name3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1c(C(Sc2ccccc2)c2ccccc2)nc2cc(Cl)ccc21
InChIInChI=1S/C25H26ClN3S/c1-28(2)16-9-17-29-23-15-14-20(26)18-22(23)27-25(29)24(19-10-5-3-6-11-19)30-21-12-7-4-8-13-21/h3-8,10-15,18,24H,9,16-17H2,1-2H3
InChIKeyWGVGSOYBPQRYEE-UHFFFAOYSA-N
XLogP6.52
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878314
6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 46310351
2-[phenyl(phenylsulfanyl)methyl]-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310697
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol
CID 82332768
3-(2-butan-2-yl-5-chlorobenzimidazol-1-yl)-N,N-diethylpropan-1-amine
CID 46308838
5-chloro-1-ethyl-2-(1-phenylpropyl)benzimidazole
CID 46310477
1-(3-naphthalen-2-yloxypropyl)-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878377
1-[4-(3-methylphenoxy)butyl]-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 18878382
1-(2-methylpropyl)-2-[phenyl(phenylsulfanyl)methyl]-5-(trifluoromethyl)benzimidazole
CID 46310833
3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309007
(5-chloro-1-ethylbenzimidazol-2-yl)-phenylmethanamine
CID 60784401

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine (CID 46309003) is 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCn1c(C(Sc2ccccc2)c2ccccc2)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is WGVGSOYBPQRYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3S/c1-28(2)16-9-17-29-23-15-14-20(26)18-22(23)27-25(29)24(19-10-5-3-6-11-19)30-21-12-7-4-8-13-21/h3-8,10-15,18,24H,9,16-17H2,1-2H3.
What are the key properties of 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 436.02 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46309003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).