3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide

C24H28N4O2S — CID 93100124

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

3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 93100124) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 93100124
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: 3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: Cc1cccc(-c2nnc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)CC(C)(C)C)s2)c1
• InChI: InChI=1S/C24H28N4O2S/c1-16-9-8-12-18(13-16)22-27-28-23(31-22)26-21(30)19(14-17-10-6-5-7-11-17)25-20(29)15-24(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,25,29)(H,26,28,30)/t19-/m1/s1
• InChIKey: PDMUMEUUWKZNCJ-LJQANCHMSA-N
• XLogP: 4.62
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide (CID 93100124) is 3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide.

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

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

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

The InChIKey is PDMUMEUUWKZNCJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16-9-8-12-18(13-16)22-27-28-23(31-22)26-21(30)19(14-17-10-6-5-7-11-17)25-20(29)15-24(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,25,29)(H,26,28,30)/t19-/m1/s1.

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

3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 436.58 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 93100124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).