N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide

C20H25N3O3S — CID 46970391

About N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide

N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 46970391) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
• PubChem CID: 46970391
• Molecular Formula: C20H25N3O3S
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.16
• IUPAC Name: N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
• SMILES: COc1ccc(CCc2nnc(NC(=O)C3C4CCCCC43)s2)cc1OC
• InChI: InChI=1S/C20H25N3O3S/c1-25-15-9-7-12(11-16(15)26-2)8-10-17-22-23-20(27-17)21-19(24)18-13-5-3-4-6-14(13)18/h7,9,11,13-14,18H,3-6,8,10H2,1-2H3,(H,21,23,24)
• InChIKey: HEDRVXVCBBQWQG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?

The IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide (CID 46970391) is N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide.

What is the SMILES notation for N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?

The canonical SMILES for N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide is COc1ccc(CCc2nnc(NC(=O)C3C4CCCCC43)s2)cc1OC.

What is the InChIKey of N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?

The InChIKey is HEDRVXVCBBQWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-25-15-9-7-12(11-16(15)26-2)8-10-17-22-23-20(27-17)21-19(24)18-13-5-3-4-6-14(13)18/h7,9,11,13-14,18H,3-6,8,10H2,1-2H3,(H,21,23,24).

What are the key properties of N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?

N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 46970391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).