(1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H21N5OS — CID 172663530

About (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172663530) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172663530
• Molecular Formula: C19H21N5OS
• Molecular Weight: 367.48 g/mol
• Exact Mass: 367.15
• IUPAC Name: (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cncs2)C1
• InChI: InChI=1S/C19H21N5OS/c1-22-5-4-21-18(22)16-2-3-17-14-6-13(9-24(17)19(16)25)8-23(10-14)11-15-7-20-12-26-15/h2-5,7,12-14H,6,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: QMCYYVIXEINFMR-UONOGXRCSA-N
• XLogP: 2.32
• TPSA: 55.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.48
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172663530) is (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2cncs2)C1.

What is the InChIKey of (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is QMCYYVIXEINFMR-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-22-5-4-21-18(22)16-2-3-17-14-6-13(9-24(17)19(16)25)8-23(10-14)11-15-7-20-12-26-15/h2-5,7,12-14H,6,8-11H2,1H3/t13-,14+/m0/s1.

What are the key properties of (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 367.48 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-(1-methylimidazol-2-yl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172663530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).