N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C20H20N4O3S — CID 16518067

IUPACN-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Nc2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C20H20N4O3S/c1-3-12-24-17-7-5-4-6-16(17)22-20(24)28-13-18(25)23-19(26)21-14-8-10-15(27-2)11-9-14/h3-11H,1,12-13H2,2H3,(H2,21,23,25,26)
InChIKeyJZCIORCHCKUVOM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.67
Rot. Bonds7

About N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 16518067) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID16518067
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Nc2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C20H20N4O3S/c1-3-12-24-17-7-5-4-6-16(17)22-20(24)28-13-18(25)23-19(26)21-14-8-10-15(27-2)11-9-14/h3-11H,1,12-13H2,2H3,(H2,21,23,25,26)
InChIKeyJZCIORCHCKUVOM-UHFFFAOYSA-N
XLogP3.67
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 16500021
N-(methylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4828262
4-methoxy-N'-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]benzohydrazide
CID 42089104
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
N-(4-acetylphenyl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347549
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 4814186
N-(4-piperidin-1-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 7251160
N-[4-(difluoromethylsulfonyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 24569165
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
N-(4-morpholin-4-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4858991

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 16518067) is N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NC(=O)Nc2ccc(OC)cc2)nc2ccccc21.
What is the InChIKey of N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is JZCIORCHCKUVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-3-12-24-17-7-5-4-6-16(17)22-20(24)28-13-18(25)23-19(26)21-14-8-10-15(27-2)11-9-14/h3-11H,1,12-13H2,2H3,(H2,21,23,25,26).
What are the key properties of N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 396.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16518067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).