5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine

C25H34N4OS — CID 66836172

IUPAC5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
SMILESCN1CCC(OC(c2cccc(SCCCCCN)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H34N4OS/c1-29-15-12-20(13-16-29)30-24(25-27-22-10-3-4-11-23(22)28-25)19-8-7-9-21(18-19)31-17-6-2-5-14-26/h3-4,7-11,18,20,24H,2,5-6,12-17,26H2,1H3,(H,27,28)
InChIKeyWFZJTWKUQHQPTF-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.98
Rot. Bonds10

About 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine

5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine (PubChem CID 66836172) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine.

Molecular Properties

Compound Name5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
PubChem CID66836172
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Name5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine
SMILESCN1CCC(OC(c2cccc(SCCCCCN)c2)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H34N4OS/c1-29-15-12-20(13-16-29)30-24(25-27-22-10-3-4-11-23(22)28-25)19-8-7-9-21(18-19)31-17-6-2-5-14-26/h3-4,7-11,18,20,24H,2,5-6,12-17,26H2,1H3,(H,27,28)
InChIKeyWFZJTWKUQHQPTF-UHFFFAOYSA-N
XLogP4.98
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenoxy]propan-1-amine
CID 67512767
3-amino-4-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethylamino]cyclobut-3-ene-1,2-dione
CID 87173899
N-[2-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 67513224
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]propyl]guanidine
CID 67512169
2-[[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methoxy]-2-oxoacetic acid
CID 66836153
2-[(3-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 66836132
2-[(3-ethylsulfanyl-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512953
4-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenol
CID 66836297
2-[3-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]prop-2-enyl]guanidine
CID 66835847
2-[(1-methylpiperidin-4-yl)oxy-(3-pyridin-3-ylphenyl)methyl]-1H-benzimidazole
CID 56948240
2-[4-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]but-3-ynyl]guanidine
CID 67512103
2-[1,3-benzodioxol-5-yl-(1-methylpiperidin-4-yl)oxymethyl]-1H-benzimidazole
CID 67512834

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine?
The IUPAC name of 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine (CID 66836172) is 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine.
What is the SMILES notation for 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine?
The canonical SMILES for 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine is CN1CCC(OC(c2cccc(SCCCCCN)c2)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine?
The InChIKey is WFZJTWKUQHQPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-29-15-12-20(13-16-29)30-24(25-27-22-10-3-4-11-23(22)28-25)19-8-7-9-21(18-19)31-17-6-2-5-14-26/h3-4,7-11,18,20,24H,2,5-6,12-17,26H2,1H3,(H,27,28).
What are the key properties of 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine?
5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine has a molecular weight of 438.64 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1H-benzimidazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]sulfanylpentan-1-amine is sourced from PubChem (CID 66836172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).