N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide

C31H26N4O3S — CID 42662236

About N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide (PubChem CID 42662236) has the molecular formula C31H26N4O3S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
• PubChem CID: 42662236
• Molecular Formula: C31H26N4O3S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
• SMILES: COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1
• InChI: InChI=1S/C31H26N4O3S/c1-38-26-14-8-13-25(20-26)30-34-35-31(39-30)33-29(37)27(19-21-9-4-2-5-10-21)32-28(36)24-17-15-23(16-18-24)22-11-6-3-7-12-22/h2-18,20,27H,19H2,1H3,(H,32,36)(H,33,35,37)
• InChIKey: BXAYZZMUXAAXDP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide (CID 42662236) is N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide is COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3ccc(-c4ccccc4)cc3)s2)c1.

What is the InChIKey of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

The InChIKey is BXAYZZMUXAAXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3S/c1-38-26-14-8-13-25(20-26)30-34-35-31(39-30)33-29(37)27(19-21-9-4-2-5-10-21)32-28(36)24-17-15-23(16-18-24)22-11-6-3-7-12-22/h2-18,20,27H,19H2,1H3,(H,32,36)(H,33,35,37).

What are the key properties of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide?

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide has a molecular weight of 534.64 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 42662236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).