3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

C22H26N4O3S2 — CID 42736937

About 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide

3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 42736937) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 42736937
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CCC(C)N(CCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H26N4O3S2/c1-4-15(2)26(20(28)14-18-6-5-13-30-18)12-11-19(27)23-22-25-24-21(31-22)16-7-9-17(29-3)10-8-16/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,25,27)
• InChIKey: LDAKQBGGTIEAQY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 42736937) is 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(C)N(CCC(=O)Nc1nnc(-c2ccc(OC)cc2)s1)C(=O)Cc1cccs1.

What is the InChIKey of 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is LDAKQBGGTIEAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-4-15(2)26(20(28)14-18-6-5-13-30-18)12-11-19(27)23-22-25-24-21(31-22)16-7-9-17(29-3)10-8-16/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,23,25,27).

What are the key properties of 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide?

3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 458.61 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butan-2-yl-(2-thiophen-2-ylacetyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 42736937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).