2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole

C23H29N3OS — CID 67512953

IUPAC2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
SMILESCCSc1cc(C(OC2CCN(C)CC2)c2nc3ccccc3[nH]2)ccc1C
InChIInChI=1S/C23H29N3OS/c1-4-28-21-15-17(10-9-16(21)2)22(27-18-11-13-26(3)14-12-18)23-24-19-7-5-6-8-20(19)25-23/h5-10,15,18,22H,4,11-14H2,1-3H3,(H,24,25)
InChIKeyWVNVBBPNMBMHCS-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.18
Rot. Bonds6

About 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole

2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole (PubChem CID 67512953) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
PubChem CID67512953
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
SMILESCCSc1cc(C(OC2CCN(C)CC2)c2nc3ccccc3[nH]2)ccc1C
InChIInChI=1S/C23H29N3OS/c1-4-28-21-15-17(10-9-16(21)2)22(27-18-11-13-26(3)14-12-18)23-24-19-7-5-6-8-20(19)25-23/h5-10,15,18,22H,4,11-14H2,1-3H3,(H,24,25)
InChIKeyWVNVBBPNMBMHCS-UHFFFAOYSA-N
XLogP5.18
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
CID 66836172
3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
2-[(1-methylpiperidin-4-yl)oxy-thiophen-2-ylmethyl]-1H-benzimidazole
CID 66835877
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[(2,5-difluorophenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512981
3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione
CID 87173899

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
The IUPAC name of 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole (CID 67512953) is 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole is CCSc1cc(C(OC2CCN(C)CC2)c2nc3ccccc3[nH]2)ccc1C.
What is the InChIKey of 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
The InChIKey is WVNVBBPNMBMHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-4-28-21-15-17(10-9-16(21)2)22(27-18-11-13-26(3)14-12-18)23-24-19-7-5-6-8-20(19)25-23/h5-10,15,18,22H,4,11-14H2,1-3H3,(H,24,25).
What are the key properties of 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole?
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole has a molecular weight of 395.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole is sourced from PubChem (CID 67512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).