3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate

C25H33N5O3S — CID 89362571

About 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate

3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate (PubChem CID 89362571) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate
• PubChem CID: 89362571
• Molecular Formula: C25H33N5O3S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.23
• IUPAC Name: 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate
• SMILES: CCC(c1cccc(NC(=O)OCCCNC(C)C)c1)N1N=C(c2ccc(N)cc2)CSC1=O
• InChI: InChI=1S/C25H33N5O3S/c1-4-23(30-25(32)34-16-22(29-30)18-9-11-20(26)12-10-18)19-7-5-8-21(15-19)28-24(31)33-14-6-13-27-17(2)3/h5,7-12,15,17,23,27H,4,6,13-14,16,26H2,1-3H3,(H,28,31)
• InChIKey: HJOTVUVYFFUXCD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 109.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate?

The IUPAC name of 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate (CID 89362571) is 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate.

What is the SMILES notation for 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate?

The canonical SMILES for 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate is CCC(c1cccc(NC(=O)OCCCNC(C)C)c1)N1N=C(c2ccc(N)cc2)CSC1=O.

What is the InChIKey of 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate?

The InChIKey is HJOTVUVYFFUXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-4-23(30-25(32)34-16-22(29-30)18-9-11-20(26)12-10-18)19-7-5-8-21(15-19)28-24(31)33-14-6-13-27-17(2)3/h5,7-12,15,17,23,27H,4,6,13-14,16,26H2,1-3H3,(H,28,31).

What are the key properties of 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate?

3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate has a molecular weight of 483.64 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate is sourced from PubChem (CID 89362571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).