(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H19N3O2S — CID 136582425

IUPAC(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nsc(C)c1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C17H19N3O2S/c1-10-16(11(2)23-18-10)17(22)19-7-12-6-13(9-19)14-4-3-5-15(21)20(14)8-12/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyVHCDKLRKMUMLKD-QWHCGFSZSA-N
MW329.43 g/mol
LogP2.18
Rot. Bonds1

About (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 136582425) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID136582425
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1nsc(C)c1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C17H19N3O2S/c1-10-16(11(2)23-18-10)17(22)19-7-12-6-13(9-19)14-4-3-5-15(21)20(14)8-12/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyVHCDKLRKMUMLKD-QWHCGFSZSA-N
XLogP2.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
11-(2,4-dimethyl-6-oxopyran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3589908
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18397832
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
ethyl 1,3,5-trimethyl-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)pyrrole-2-carboxylate
CID 43953936
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(1S,9R)-N-(1-adamantyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 72735124
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 136582425) is (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1nsc(C)c1C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is VHCDKLRKMUMLKD-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10-16(11(2)23-18-10)17(22)19-7-12-6-13(9-19)14-4-3-5-15(21)20(14)8-12/h3-5,12-13H,6-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 329.43 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(3,5-dimethyl-1,2-thiazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 136582425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).