N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide

C19H18N2O3S — CID 17453043

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3S/c1-12(13-6-7-15-16(10-13)24-11-23-15)20-18(22)8-9-19-21-14-4-2-3-5-17(14)25-19/h2-7,10,12H,8-9,11H2,1H3,(H,20,22)
InChIKeyGBHLEEXVCWVIGD-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.84
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide (PubChem CID 17453043) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
PubChem CID17453043
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O3S/c1-12(13-6-7-15-16(10-13)24-11-23-15)20-18(22)8-9-19-21-14-4-2-3-5-17(14)25-19/h2-7,10,12H,8-9,11H2,1H3,(H,20,22)
InChIKeyGBHLEEXVCWVIGD-UHFFFAOYSA-N
XLogP3.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide
CID 55387588
4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
CID 9114504
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55524175
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 11936986
3-(1,3-benzothiazol-2-yl)-N-(1,1-diphenylpropan-2-yl)propanamide
CID 46432000
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508448
3-[3-(1,3-benzothiazol-2-yl)propanoylamino]butanoic acid
CID 43360732
3-(1,3-benzothiazol-2-yl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide
CID 55902120
3-(1,3-benzothiazol-2-yl)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 24643115
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24610247

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide (CID 17453043) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide is CC(NC(=O)CCc1nc2ccccc2s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide?
The InChIKey is GBHLEEXVCWVIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12(13-6-7-15-16(10-13)24-11-23-15)20-18(22)8-9-19-21-14-4-2-3-5-17(14)25-19/h2-7,10,12H,8-9,11H2,1H3,(H,20,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide has a molecular weight of 354.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 17453043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).