N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide

C24H19FN4O5S — CID 15945323

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19FN4O5S/c1-14(23(30)26-12-15-2-9-21-22(10-15)34-13-33-21)35-24-27-19-11-18(29(31)32)7-8-20(19)28(24)17-5-3-16(25)4-6-17/h2-11,14H,12-13H2,1H3,(H,26,30)
InChIKeySPCHAWNOSBEXNH-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.60
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide (PubChem CID 15945323) has the molecular formula C24H19FN4O5S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
PubChem CID15945323
Molecular FormulaC24H19FN4O5S
Molecular Weight494.50 g/mol
Exact Mass494.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19FN4O5S/c1-14(23(30)26-12-15-2-9-21-22(10-15)34-13-33-21)35-24-27-19-11-18(29(31)32)7-8-20(19)28(24)17-5-3-16(25)4-6-17/h2-11,14H,12-13H2,1H3,(H,26,30)
InChIKeySPCHAWNOSBEXNH-UHFFFAOYSA-N
XLogP4.60
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide (CID 15945323) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide is CC(Sc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
The InChIKey is SPCHAWNOSBEXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O5S/c1-14(23(30)26-12-15-2-9-21-22(10-15)34-13-33-21)35-24-27-19-11-18(29(31)32)7-8-20(19)28(24)17-5-3-16(25)4-6-17/h2-11,14H,12-13H2,1H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide has a molecular weight of 494.50 g/mol, XLogP of 4.60, 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-[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 15945323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).