N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

C20H21N3O4S — CID 3984485

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1
InChIInChI=1S/C20H21N3O4S/c1-3-25-14-5-6-15-16(9-14)23-20(22-15)28-12(2)19(24)21-10-13-4-7-17-18(8-13)27-11-26-17/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyVWGYUMLABQKXSC-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.49
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (PubChem CID 3984485) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
PubChem CID3984485
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
SMILESCCOc1ccc2nc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1
InChIInChI=1S/C20H21N3O4S/c1-3-25-14-5-6-15-16(9-14)23-20(22-15)28-12(2)19(24)21-10-13-4-7-17-18(8-13)27-11-26-17/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyVWGYUMLABQKXSC-UHFFFAOYSA-N
XLogP3.49
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 40553706
(2S)-N-benzyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 7152425
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51321763
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25444213
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46620892
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4817469
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 17431722
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 2641326

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide (CID 3984485) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is CCOc1ccc2nc(SC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
The InChIKey is VWGYUMLABQKXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-25-14-5-6-15-16(9-14)23-20(22-15)28-12(2)19(24)21-10-13-4-7-17-18(8-13)27-11-26-17/h4-9,12H,3,10-11H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide has a molecular weight of 399.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 3984485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).