N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C20H19N3O3S — CID 16518052

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C20H19N3O3S/c1-2-9-23-16-6-4-3-5-15(16)22-20(23)27-12-19(24)21-11-14-7-8-17-18(10-14)26-13-25-17/h2-8,10H,1,9,11-13H2,(H,21,24)
InChIKeyAEANWNZVPBMHIQ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.36
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 16518052) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID16518052
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C20H19N3O3S/c1-2-9-23-16-6-4-3-5-15(16)22-20(23)27-12-19(24)21-11-14-7-8-17-18(10-14)26-13-25-17/h2-8,10H,1,9,11-13H2,(H,21,24)
InChIKeyAEANWNZVPBMHIQ-UHFFFAOYSA-N
XLogP3.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
CID 653029
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325057
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7298501
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyclopropylbenzimidazol-1-yl)acetamide
CID 71899076

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 16518052) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is AEANWNZVPBMHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-9-23-16-6-4-3-5-15(16)22-20(23)27-12-19(24)21-11-14-7-8-17-18(10-14)26-13-25-17/h2-8,10H,1,9,11-13H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 381.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16518052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).