N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide

C22H24N4O5S — CID 17226237

About N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide

N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide (PubChem CID 17226237) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide
• PubChem CID: 17226237
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1
• InChI: InChI=1S/C22H24N4O5S/c1-29-16-6-4-5-15(13-16)21(28)23-10-9-19(27)24-22-26-25-20(32-22)12-14-7-8-17(30-2)18(11-14)31-3/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,28)(H,24,26,27)
• InChIKey: FTECHHXXYPZUSZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide?

The IUPAC name of N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide (CID 17226237) is N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide?

The canonical SMILES for N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCC(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)c1.

What is the InChIKey of N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide?

The InChIKey is FTECHHXXYPZUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-29-16-6-4-5-15(13-16)21(28)23-10-9-19(27)24-22-26-25-20(32-22)12-14-7-8-17(30-2)18(11-14)31-3/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,28)(H,24,26,27).

What are the key properties of N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide?

N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide has a molecular weight of 456.52 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxybenzamide is sourced from PubChem (CID 17226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).