N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide

C27H26N6O4S — CID 98407407

About N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide

N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide (PubChem CID 98407407) has the molecular formula C27H26N6O4S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide
• PubChem CID: 98407407
• Molecular Formula: C27H26N6O4S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H26N6O4S/c1-17-9-10-20(16-23(17)33(36)37)24(34)28-22(15-18-7-5-4-6-8-18)25(35)29-27-31-30-26(38-27)19-11-13-21(14-12-19)32(2)3/h4-14,16,22H,15H2,1-3H3,(H,28,34)(H,29,31,35)/t22-/m1/s1
• InChIKey: MDLRGAFNDCKQIO-JOCHJYFZSA-N
• XLogP: 4.47
• TPSA: 130.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide (CID 98407407) is N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1[N+](=O)[O-].

What is the InChIKey of N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide?

The InChIKey is MDLRGAFNDCKQIO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26N6O4S/c1-17-9-10-20(16-23(17)33(36)37)24(34)28-22(15-18-7-5-4-6-8-18)25(35)29-27-31-30-26(38-27)19-11-13-21(14-12-19)32(2)3/h4-14,16,22H,15H2,1-3H3,(H,28,34)(H,29,31,35)/t22-/m1/s1.

What are the key properties of N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide?

N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 530.61 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 98407407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).