N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

C22H25N3O2S — CID 55424171

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCCc2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C22H25N3O2S/c1-4-15-25-20-8-6-5-7-19(20)24-22(25)28-16(2)21(26)23-14-13-17-9-11-18(27-3)12-10-17/h4-12,16H,1,13-15H2,2-3H3,(H,23,26)
InChIKeySUUJJOVTZSSRDV-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.07
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 55424171) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID55424171
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NCCc2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C22H25N3O2S/c1-4-15-25-20-8-6-5-7-19(20)24-22(25)28-16(2)21(26)23-14-13-17-9-11-18(27-3)12-10-17/h4-12,16H,1,13-15H2,2-3H3,(H,23,26)
InChIKeySUUJJOVTZSSRDV-UHFFFAOYSA-N
XLogP4.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522
(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 134037680
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 4804927
(2R)-2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 7173088
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 46621558
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259
2-methyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
CID 955336
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (CID 55424171) is N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)NCCc2ccc(OC)cc2)nc2ccccc21.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is SUUJJOVTZSSRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-15-25-20-8-6-5-7-19(20)24-22(25)28-16(2)21(26)23-14-13-17-9-11-18(27-3)12-10-17/h4-12,16H,1,13-15H2,2-3H3,(H,23,26).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 395.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 55424171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).