3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide

C18H21NO3S — CID 46421676

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
SMILESCC(C)C(NC(=O)CCc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C18H21NO3S/c1-12(2)18(16-4-3-9-23-16)19-17(20)8-6-13-5-7-14-15(10-13)22-11-21-14/h3-5,7,9-10,12,18H,6,8,11H2,1-2H3,(H,19,20)
InChIKeyICNODJCPZDJUFX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.92
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide (PubChem CID 46421676) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
PubChem CID46421676
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
SMILESCC(C)C(NC(=O)CCc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C18H21NO3S/c1-12(2)18(16-4-3-9-23-16)19-17(20)8-6-13-5-7-14-15(10-13)22-11-21-14/h3-5,7,9-10,12,18H,6,8,11H2,1-2H3,(H,19,20)
InChIKeyICNODJCPZDJUFX-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749
3-(3,5-dimethoxyphenyl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
CID 46628604
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-N,N-bis(prop-2-enyl)propanamide
CID 110280239
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 93239790
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide (CID 46421676) is 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide is CC(C)C(NC(=O)CCc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide?
The InChIKey is ICNODJCPZDJUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12(2)18(16-4-3-9-23-16)19-17(20)8-6-13-5-7-14-15(10-13)22-11-21-14/h3-5,7,9-10,12,18H,6,8,11H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide has a molecular weight of 331.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide is sourced from PubChem (CID 46421676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).