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

C19H24N4O2S — CID 77096134

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

(1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 77096134) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 77096134
• Molecular Formula: C19H24N4O2S
• Molecular Weight: 372.49 g/mol
• Exact Mass: 372.16
• IUPAC Name: (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cnc(N3CCOCC3)s2)C1
• InChI: InChI=1S/C19H24N4O2S/c24-18-3-1-2-17-15-8-14(11-23(17)18)10-21(12-15)13-16-9-20-19(26-16)22-4-6-25-7-5-22/h1-3,9,14-15H,4-8,10-13H2/t14-,15-/m0/s1
• InChIKey: AOOOAYAHUCUBIS-GJZGRUSLSA-N
• XLogP: 1.76
• TPSA: 50.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.49
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 77096134) is (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cnc(N3CCOCC3)s2)C1.

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

The InChIKey is AOOOAYAHUCUBIS-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N4O2S/c24-18-3-1-2-17-15-8-14(11-23(17)18)10-21(12-15)13-16-9-20-19(26-16)22-4-6-25-7-5-22/h1-3,9,14-15H,4-8,10-13H2/t14-,15-/m0/s1.

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

(1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 372.49 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 77096134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).