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

C18H22N4O2S — CID 137256823

IUPAC(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)c1sc(C)nc1C
InChIInChI=1S/C18H22N4O2S/c1-4-15-20-14-8-12-6-5-11(7-13(14)17(23)21-15)22(12)18(24)16-9(2)19-10(3)25-16/h11-12H,4-8H2,1-3H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyGTVGQYSHWBZDEZ-NEPJUHHUSA-N
MW358.47 g/mol
LogP2.18
Rot. Bonds2

About (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 137256823) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID137256823
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCCc1nc2c(c(=O)[nH]1)C[C@H]1CC[C@@H](C2)N1C(=O)c1sc(C)nc1C
InChIInChI=1S/C18H22N4O2S/c1-4-15-20-14-8-12-6-5-11(7-13(14)17(23)21-15)22(12)18(24)16-9(2)19-10(3)25-16/h11-12H,4-8H2,1-3H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyGTVGQYSHWBZDEZ-NEPJUHHUSA-N
XLogP2.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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
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-ethyl-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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 137256823) is (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-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-ethyl-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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is CCc1nc2c(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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is GTVGQYSHWBZDEZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-15-20-14-8-12-6-5-11(7-13(14)17(23)21-15)22(12)18(24)16-9(2)19-10(3)25-16/h11-12H,4-8H2,1-3H3,(H,20,21,23)/t11-,12+/m1/s1.
What are the key properties of (1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 358.47 g/mol, XLogP of 2.18, 2 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-ethyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 137256823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).