3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H17N3O2S2 — CID 8697334

IUPAC3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIInChI=1S/C15H17N3O2S2/c1-3-10-21-15-18-17-14(22-15)16-13(19)9-6-11-4-7-12(20-2)8-5-11/h3-5,7-8H,1,6,9-10H2,2H3,(H,16,17,19)
InChIKeyQBOJQACPRCBNGE-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.40
Rot. Bonds8

About 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 8697334) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID8697334
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1
InChIInChI=1S/C15H17N3O2S2/c1-3-10-21-15-18-17-14(22-15)16-13(19)9-6-11-4-7-12(20-2)8-5-11/h3-5,7-8H,1,6,9-10H2,2H3,(H,16,17,19)
InChIKeyQBOJQACPRCBNGE-UHFFFAOYSA-N
XLogP3.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methoxyphenyl)furan-2-yl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 24524721
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CID 95744968
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 17321843
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
3-(3,5-dimethoxyphenyl)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 26694133
2-(4-methoxyphenyl)-N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 19114730
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 8697334) is 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)CCc2ccc(OC)cc2)s1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is QBOJQACPRCBNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-3-10-21-15-18-17-14(22-15)16-13(19)9-6-11-4-7-12(20-2)8-5-11/h3-5,7-8H,1,6,9-10H2,2H3,(H,16,17,19).
What are the key properties of 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 335.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 8697334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).