4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C29H30N4O2S — CID 93100143

About 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 93100143) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 93100143
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: Cc1cccc(-c2nnc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1
• InChI: InChI=1S/C29H30N4O2S/c1-19-9-8-12-22(17-19)27-32-33-28(36-27)31-26(35)24(18-20-10-6-5-7-11-20)30-25(34)21-13-15-23(16-14-21)29(2,3)4/h5-17,24H,18H2,1-4H3,(H,30,34)(H,31,33,35)/t24-/m1/s1
• InChIKey: NMPAPGJIYQHDMC-XMMPIXPASA-N
• XLogP: 5.79
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 93100143) is 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is Cc1cccc(-c2nnc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1.

What is the InChIKey of 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is NMPAPGJIYQHDMC-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-19-9-8-12-22(17-19)27-32-33-28(36-27)31-26(35)24(18-20-10-6-5-7-11-20)30-25(34)21-13-15-23(16-14-21)29(2,3)4/h5-17,24H,18H2,1-4H3,(H,30,34)(H,31,33,35)/t24-/m1/s1.

What are the key properties of 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 498.65 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 93100143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).