N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C26H23N7O2S2 — CID 18821786

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18821786) has the molecular formula C26H23N7O2S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18821786
• Molecular Formula: C26H23N7O2S2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.14
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• SMILES: [H]/N=c1\c(C(=O)Nc2nnc(SCc3ccccc3)s2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
• InChI: InChI=1S/C26H23N7O2S2/c27-21-18(23(34)29-25-30-31-26(37-25)36-15-16-8-2-1-3-9-16)14-19-22(33(21)17-10-4-5-11-17)28-20-12-6-7-13-32(20)24(19)35/h1-3,6-9,12-14,17,27H,4-5,10-11,15H2,(H,29,30,34)/b27-21+
• InChIKey: VSADNAHXVOOTBZ-SZXQPVLSSA-N
• XLogP: 4.64
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18821786) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)Nc2nnc(SCc3ccccc3)s2)cc2c(=O)n3ccccc3nc2n1C1CCCC1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is VSADNAHXVOOTBZ-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H23N7O2S2/c27-21-18(23(34)29-25-30-31-26(37-25)36-15-16-8-2-1-3-9-16)14-19-22(33(21)17-10-4-5-11-17)28-20-12-6-7-13-32(20)24(19)35/h1-3,6-9,12-14,17,27H,4-5,10-11,15H2,(H,29,30,34)/b27-21+.

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-cyclopentyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).