N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide

C25H20N6O6S — CID 42663244

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide (PubChem CID 42663244) has the molecular formula C25H20N6O6S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide
• PubChem CID: 42663244
• Molecular Formula: C25H20N6O6S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.12
• IUPAC Name: N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
• InChI: InChI=1S/C25H20N6O6S/c32-22(28-25-30-29-23(38-25)16-6-11-20-21(13-16)37-14-36-20)19(12-15-4-2-1-3-5-15)27-24(33)26-17-7-9-18(10-8-17)31(34)35/h1-11,13,19H,12,14H2,(H2,26,27,33)(H,28,30,32)
• InChIKey: STVMMYYTHSLBDB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide?

The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide (CID 42663244) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide.

What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide?

The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide is O=C(Nc1ccc([N+](=O)[O-])cc1)NC(Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.

What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide?

The InChIKey is STVMMYYTHSLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O6S/c32-22(28-25-30-29-23(38-25)16-6-11-20-21(13-16)37-14-36-20)19(12-15-4-2-1-3-5-15)27-24(33)26-17-7-9-18(10-8-17)31(34)35/h1-11,13,19H,12,14H2,(H2,26,27,33)(H,28,30,32).

What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide?

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 532.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-nitrophenyl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 42663244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).