N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide

C22H23N5O3S — CID 17037340

About N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide

N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide (PubChem CID 17037340) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide
• PubChem CID: 17037340
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide
• SMILES: COc1ccccc1CNC(=O)c1nnsc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C22H23N5O3S/c1-30-18-7-3-2-5-15(18)10-23-21(29)20-22(31-25-24-20)26-11-14-9-16(13-26)17-6-4-8-19(28)27(17)12-14/h2-8,14,16H,9-13H2,1H3,(H,23,29)
• InChIKey: NTKVZCQZTUMWMC-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide (CID 17037340) is N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide is COc1ccccc1CNC(=O)c1nnsc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

The InChIKey is NTKVZCQZTUMWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-30-18-7-3-2-5-15(18)10-23-21(29)20-22(31-25-24-20)26-11-14-9-16(13-26)17-6-4-8-19(28)27(17)12-14/h2-8,14,16H,9-13H2,1H3,(H,23,29).

What are the key properties of N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide?

N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)thiadiazole-4-carboxamide is sourced from PubChem (CID 17037340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).