(1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C18H21N3O2S — CID 128624802

About (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 128624802) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 128624802
• Molecular Formula: C18H21N3O2S
• Molecular Weight: 343.45 g/mol
• Exact Mass: 343.14
• IUPAC Name: (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: Cc1csc(CNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C18H21N3O2S/c1-12-5-15(24-11-12)7-19-18(23)20-8-13-6-14(10-20)16-3-2-4-17(22)21(16)9-13/h2-5,11,13-14H,6-10H2,1H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: UVAXIRCQVSWXIU-UONOGXRCSA-N
• XLogP: 2.55
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 128624802) is (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is Cc1csc(CNC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is UVAXIRCQVSWXIU-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-5-15(24-11-12)7-19-18(23)20-8-13-6-14(10-20)16-3-2-4-17(22)21(16)9-13/h2-5,11,13-14H,6-10H2,1H3,(H,19,23)/t13-,14+/m0/s1.

What are the key properties of (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-N-[(4-methylthiophen-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 128624802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).