3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide

C18H19N3O2S — CID 141073954

IUPAC3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide
SMILESCn1c(COc2ccc(CC(S)C(N)=O)cc2)nc2ccccc21
InChIInChI=1S/C18H19N3O2S/c1-21-15-5-3-2-4-14(15)20-17(21)11-23-13-8-6-12(7-9-13)10-16(24)18(19)22/h2-9,16,24H,10-11H2,1H3,(H2,19,22)
InChIKeyFSIMMNYKSPTFST-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.48
Rot. Bonds6

About 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide

3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide (PubChem CID 141073954) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide.

Molecular Properties

Compound Name3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide
PubChem CID141073954
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide
SMILESCn1c(COc2ccc(CC(S)C(N)=O)cc2)nc2ccccc21
InChIInChI=1S/C18H19N3O2S/c1-21-15-5-3-2-4-14(15)20-17(21)11-23-13-8-6-12(7-9-13)10-16(24)18(19)22/h2-9,16,24H,10-11H2,1H3,(H2,19,22)
InChIKeyFSIMMNYKSPTFST-UHFFFAOYSA-N
XLogP2.48
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methanol
CID 10641616
O-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]hydroxylamine
CID 10595008
1-(1-methylbenzimidazol-2-yl)-3-phenoxypropan-2-ol
CID 79755905
(1R)-1-(4-ethoxyphenyl)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 763733
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093
1-decyl-2-[(4-ethylphenoxy)methyl]benzimidazole
CID 16998310
1-[3-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]pyrrole-2,5-diol
CID 54045583
diethyl 2-[[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]methyl]propanedioate
CID 146681628
2-(4-fluorophenoxy)-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 110712039
(2E)-2-[cyclohexyl-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]methoxy]iminopropanoic acid
CID 10646537
2-amino-3-(1-methylbenzimidazol-2-yl)propan-1-ol;hydrochloride
CID 170893125
1-(1-methylbenzimidazol-2-yl)-3-phenylpropan-2-ol
CID 79753827

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide?
The IUPAC name of 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide (CID 141073954) is 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide.
What is the SMILES notation for 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide?
The canonical SMILES for 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide is Cn1c(COc2ccc(CC(S)C(N)=O)cc2)nc2ccccc21.
What is the InChIKey of 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide?
The InChIKey is FSIMMNYKSPTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-21-15-5-3-2-4-14(15)20-17(21)11-23-13-8-6-12(7-9-13)10-16(24)18(19)22/h2-9,16,24H,10-11H2,1H3,(H2,19,22).
What are the key properties of 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide?
3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide has a molecular weight of 341.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]-2-sulfanylpropanamide is sourced from PubChem (CID 141073954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).