(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C17H20N4O2S — CID 137256772

IUPAC(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)c1sc(C)nc1C
InChIInChI=1S/C17H20N4O2S/c1-8-15(24-10(3)18-8)17(23)21-11-4-5-12(21)7-14-13(6-11)16(22)20-9(2)19-14/h11-12H,4-7H2,1-3H3,(H,19,20,22)/t11-,12+/m1/s1
InChIKeyUYKNJEGEPTVYAO-NEPJUHHUSA-N
MW344.44 g/mol
LogP1.92
Rot. Bonds1

About (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137256772) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137256772
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)c1sc(C)nc1C
InChIInChI=1S/C17H20N4O2S/c1-8-15(24-10(3)18-8)17(23)21-11-4-5-12(21)7-14-13(6-11)16(22)20-9(2)19-14/h11-12H,4-7H2,1-3H3,(H,19,20,22)/t11-,12+/m1/s1
InChIKeyUYKNJEGEPTVYAO-NEPJUHHUSA-N
XLogP1.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one with MolForge

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Related Compounds

2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136253818
Rel-(6R,9S)-11-[(2,4-dimethyl-1,3-thiazol-5-YL)carbonyl]-2-ethyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256823
(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
CID 136680943
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386446
N-((2,4-dimethylthiazol-5-yl)methyl)-2-(5-oxo-2,3,5,6,7,8-hexahydrocyclopenta[d]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 121122730
N-((2,4-dimethylthiazol-5-yl)methyl)-2-(5-oxo-3,5,6,7,8,9-hexahydro-2H-thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 121122828
2-[(2S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963634
2-[(2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963635
5-ethyl-4-methyl-2-[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963636
5-ethyl-4-methyl-2-[(2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1H-pyrimidin-6-one
CID 135963637
7-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136100509
2-[(2S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136108014

Frequently Asked Questions

What is the IUPAC name of (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 137256772) is (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)c1sc(C)nc1C.
What is the InChIKey of (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is UYKNJEGEPTVYAO-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-8-15(24-10(3)18-8)17(23)21-11-4-5-12(21)7-14-13(6-11)16(22)20-9(2)19-14/h11-12H,4-7H2,1-3H3,(H,19,20,22)/t11-,12+/m1/s1.
What are the key properties of (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 344.44 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137256772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).