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

C29H22FN7O3S2 — CID 18821893

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

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18821893) has the molecular formula C29H22FN7O3S2 and a molecular weight of 599.67 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18821893
• Molecular Formula: C29H22FN7O3S2
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.12
• IUPAC Name: N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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(SCc3ccccc3F)s2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1
• InChI: InChI=1S/C29H22FN7O3S2/c1-40-19-11-9-17(10-12-19)15-37-24(31)20(14-21-25(37)32-23-8-4-5-13-36(23)27(21)39)26(38)33-28-34-35-29(42-28)41-16-18-6-2-3-7-22(18)30/h2-14,31H,15-16H2,1H3,(H,33,34,38)/b31-24+
• InChIKey: AXAGYAFWLJMGCA-QFMPWRQOSA-N
• XLogP: 4.72
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18821893) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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(SCc3ccccc3F)s2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(OC)cc1.

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

The InChIKey is AXAGYAFWLJMGCA-QFMPWRQOSA-N. The full InChI is InChI=1S/C29H22FN7O3S2/c1-40-19-11-9-17(10-12-19)15-37-24(31)20(14-21-25(37)32-23-8-4-5-13-36(23)27(21)39)26(38)33-28-34-35-29(42-28)41-16-18-6-2-3-7-22(18)30/h2-14,31H,15-16H2,1H3,(H,33,34,38)/b31-24+.

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

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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 599.67 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-imino-7-[(4-methoxyphenyl)methyl]-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 18821893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).