3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol

C19H21N3OS — CID 111629711

IUPAC3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol
SMILESOC1(CNCc2ccc(-n3cnc4ccccc43)cc2)CCSC1
InChIInChI=1S/C19H21N3OS/c23-19(9-10-24-13-19)12-20-11-15-5-7-16(8-6-15)22-14-21-17-3-1-2-4-18(17)22/h1-8,14,20,23H,9-13H2
InChIKeyMPKPMWKBYSMPNC-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.98
Rot. Bonds5

About 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol

3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol (PubChem CID 111629711) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol
PubChem CID111629711
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol
SMILESOC1(CNCc2ccc(-n3cnc4ccccc43)cc2)CCSC1
InChIInChI=1S/C19H21N3OS/c23-19(9-10-24-13-19)12-20-11-15-5-7-16(8-6-15)22-14-21-17-3-1-2-4-18(17)22/h1-8,14,20,23H,9-13H2
InChIKeyMPKPMWKBYSMPNC-UHFFFAOYSA-N
XLogP2.98
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
1-(4-methylphenyl)-N-(thiophen-2-ylmethyl)benzimidazol-5-amine
CID 939938
(5E)-5-[[4-(benzimidazol-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16386607
1-benzyl-N-(2-thienylmethyl)-1H-benzimidazol-2-amine
CID 870327
1-benzyl-5-ethyl-N-(thiophen-2-ylmethyl)benzimidazol-2-amine
CID 168292721
2-[(1-benzyl-1H-benzimidazol-2-yl)amino]ethanol
CID 2772581
Ethanol, 2-((1-(phenylmethyl)-1H-benzimidazol-2-yl)amino)-, monohydrochloride
CID 3066875
N-[4-(1,3-dihydrothiazolo[3,4-a]benzimidazol-1-yl)phenyl]acetamide
CID 384819
1-[4-(1H-benzimidazol-1-yl)phenyl]methanamine
CID 19627293
2-(2-Benzylsulfanylbenzimidazol-1-yl)ethanol
CID 675063
2-[1-Benzylbenzimidazol-2-ylthio]ethan-1-ol
CID 2772467
1-(1-Benzylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 4086418

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol (CID 111629711) is 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol is OC1(CNCc2ccc(-n3cnc4ccccc43)cc2)CCSC1.
What is the InChIKey of 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol?
The InChIKey is MPKPMWKBYSMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-19(9-10-24-13-19)12-20-11-15-5-7-16(8-6-15)22-14-21-17-3-1-2-4-18(17)22/h1-8,14,20,23H,9-13H2.
What are the key properties of 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol?
3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol has a molecular weight of 339.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(benzimidazol-1-yl)phenyl]methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).