(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C21H23N5O2S — CID 172669857

About (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172669857) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• PubChem CID: 172669857
• Molecular Formula: C21H23N5O2S
• Molecular Weight: 409.52 g/mol
• Exact Mass: 409.16
• IUPAC Name: (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• SMILES: O=C(NCc1cccs1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ncc[nH]2)C1
• InChI: InChI=1S/C21H23N5O2S/c27-20(24-9-16-2-1-7-29-16)17-3-4-18-15-8-14(11-26(18)21(17)28)10-25(12-15)13-19-22-5-6-23-19/h1-7,14-15H,8-13H2,(H,22,23)(H,24,27)/t14-,15+/m0/s1
• InChIKey: FBDCXTAWRCAOQF-LSDHHAIUSA-N
• XLogP: 2.18
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The IUPAC name of (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172669857) is (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

What is the SMILES notation for (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The canonical SMILES for (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCc1cccs1)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ncc[nH]2)C1.

What is the InChIKey of (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The InChIKey is FBDCXTAWRCAOQF-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20(24-9-16-2-1-7-29-16)17-3-4-18-15-8-14(11-26(18)21(17)28)10-25(12-15)13-19-22-5-6-23-19/h1-7,14-15H,8-13H2,(H,22,23)(H,24,27)/t14-,15+/m0/s1.

What are the key properties of (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

(1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(1H-imidazol-2-ylmethyl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172669857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).