N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide

C23H24N6O4S — CID 98201755

About N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide

N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide (PubChem CID 98201755) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide
• PubChem CID: 98201755
• Molecular Formula: C23H24N6O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.16
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide
• SMILES: COc1ccc(CNC(=O)c2nnsc2NC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C23H24N6O4S/c1-33-17-7-5-14(6-8-17)10-24-21(31)20-22(34-27-26-20)25-23(32)28-11-15-9-16(13-28)18-3-2-4-19(30)29(18)12-15/h2-8,15-16H,9-13H2,1H3,(H,24,31)(H,25,32)/t15-,16-/m1/s1
• InChIKey: BYTAGKFNBAWYBE-HZPDHXFCSA-N
• XLogP: 2.29
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide (CID 98201755) is N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide is COc1ccc(CNC(=O)c2nnsc2NC(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

The InChIKey is BYTAGKFNBAWYBE-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-33-17-7-5-14(6-8-17)10-24-21(31)20-22(34-27-26-20)25-23(32)28-11-15-9-16(13-28)18-3-2-4-19(30)29(18)12-15/h2-8,15-16H,9-13H2,1H3,(H,24,31)(H,25,32)/t15-,16-/m1/s1.

What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide?

N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide has a molecular weight of 480.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxamide is sourced from PubChem (CID 98201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).