N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide

C23H27N3O3S — CID 18291460

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCCCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C23H27N3O3S/c1-3-4-5-8-13-26-19-10-7-6-9-18(19)25-23(26)30-16(2)22(27)24-17-11-12-20-21(14-17)29-15-28-20/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3,(H,24,27)
InChIKeyZSJIGUBLKBRNNX-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.46
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 18291460) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID18291460
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide
SMILESCCCCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C23H27N3O3S/c1-3-4-5-8-13-26-19-10-7-6-9-18(19)25-23(26)30-16(2)22(27)24-17-11-12-20-21(14-17)29-15-28-20/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3,(H,24,27)
InChIKeyZSJIGUBLKBRNNX-UHFFFAOYSA-N
XLogP5.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 7024220
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617616
N-(1,3-benzodioxol-5-yl)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42983705
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2610942
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2521505
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279
N-(4-acetamidophenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 16526343
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41008732
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide (CID 18291460) is N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide is CCCCCCn1c(SC(C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is ZSJIGUBLKBRNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-4-5-8-13-26-19-10-7-6-9-18(19)25-23(26)30-16(2)22(27)24-17-11-12-20-21(14-17)29-15-28-20/h6-7,9-12,14,16H,3-5,8,13,15H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 425.55 g/mol, XLogP of 5.46, 9 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-yl)-2-(1-hexylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 18291460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).