N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide

C23H18N4O5S — CID 4882774

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O5S/c28-22(24-12-15-6-9-20-21(10-15)32-14-31-20)13-33-23-25-18-11-17(27(29)30)7-8-19(18)26(23)16-4-2-1-3-5-16/h1-11H,12-14H2,(H,24,28)
InChIKeyICPAAJPMSDMFHD-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.07
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 4882774) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID4882774
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O5S/c28-22(24-12-15-6-9-20-21(10-15)32-14-31-20)13-33-23-25-18-11-17(27(29)30)7-8-19(18)26(23)16-4-2-1-3-5-16/h1-11H,12-14H2,(H,24,28)
InChIKeyICPAAJPMSDMFHD-UHFFFAOYSA-N
XLogP4.07
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736270
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518052
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16821202
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 4779906
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide (CID 4882774) is N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide is O=C(CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is ICPAAJPMSDMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c28-22(24-12-15-6-9-20-21(10-15)32-14-31-20)13-33-23-25-18-11-17(27(29)30)7-8-19(18)26(23)16-4-2-1-3-5-16/h1-11H,12-14H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 462.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4882774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).