N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C18H15N3O3S — CID 3459285

IUPACN-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(c1ccccc1)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H15N3O3S/c1-11(12-5-3-2-4-6-12)17-20-21-18(25-17)19-16(22)13-7-8-14-15(9-13)24-10-23-14/h2-9,11H,10H2,1H3,(H,19,21,22)
InChIKeyHBERTCHGBHHVDT-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.67
Rot. Bonds4

About N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3459285) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID3459285
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(c1ccccc1)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H15N3O3S/c1-11(12-5-3-2-4-6-12)17-20-21-18(25-17)19-16(22)13-7-8-14-15(9-13)24-10-23-14/h2-9,11H,10H2,1H3,(H,19,21,22)
InChIKeyHBERTCHGBHHVDT-UHFFFAOYSA-N
XLogP3.67
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide 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

4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
N-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 1447082
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1842041
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 2162155
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 3148009
Methyl 2-[[5-(1,3-benzodioxole-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8438747
Ethyl 2-((5-(benzo[d][1,3]dioxole-5-carboxamido)-1,3,4-thiadiazol-2-yl)thio)propanoate
CID 16194842
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
3,4-dimethoxy-N-[5-(thien-2-ylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1272394
3-(2-Hydroxyethoxy)-4-methoxy-N-[5-(3-trifluoromethylbenzyl)-[1,3,4]thiadiazol-2-yl]benzamide
CID 45270672
3,4-dimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707004
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 3459285) is N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is CC(c1ccccc1)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HBERTCHGBHHVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11(12-5-3-2-4-6-12)17-20-21-18(25-17)19-16(22)13-7-8-14-15(9-13)24-10-23-14/h2-9,11H,10H2,1H3,(H,19,21,22).
What are the key properties of N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-phenylethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3459285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).