N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide

C18H16N2O3S2 — CID 4678925

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3S2/c1-11(24-18-20-13-4-2-3-5-16(13)25-18)17(21)19-9-12-6-7-14-15(8-12)23-10-22-14/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyHDTAHVQUGITXLL-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.82
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide (PubChem CID 4678925) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
PubChem CID4678925
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide
SMILESCC(Sc1nc2ccccc2s1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N2O3S2/c1-11(24-18-20-13-4-2-3-5-16(13)25-18)17(21)19-9-12-6-7-14-15(8-12)23-10-22-14/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyHDTAHVQUGITXLL-UHFFFAOYSA-N
XLogP3.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
N-(1-{[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-yl)acetamide
CID 24901591
Benzothiazol-2-yl-(3,4-dimethoxy-benzyl)-amine
CID 956331
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 3878872
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylthio)acetamide
CID 1243429
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1537190
2-(3,4-Dimethoxyphenyl)benzothiazole
CID 241105
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1090025
5-Fluoro-2-[3-methoxy-4-(methoxymethoxy)phenyl]-1,3-benzothiazole
CID 11645421
2-(1,3-Benzodioxol-5-yl)-5-fluoro-1,3-benzothiazole
CID 11694720
2-(1,3-benzodioxol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 70692365
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 662891

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide (CID 4678925) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide is CC(Sc1nc2ccccc2s1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
The InChIKey is HDTAHVQUGITXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-11(24-18-20-13-4-2-3-5-16(13)25-18)17(21)19-9-12-6-7-14-15(8-12)23-10-22-14/h2-8,11H,9-10H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)propanamide has a molecular weight of 372.47 g/mol, XLogP of 3.82, 5 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-(1,3-benzothiazol-2-ylsulfanyl)propanamide is sourced from PubChem (CID 4678925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).