3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

C20H23N5O2S — CID 126842525

IUPAC3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCN1C(=O)C2C(C3C(c4nccs4)NCCN3C2c2ccccc2)N(C)C1=O
InChIInChI=1S/C20H23N5O2S/c1-23-16-13(19(26)24(2)20(23)27)15(12-6-4-3-5-7-12)25-10-8-21-14(17(16)25)18-22-9-11-28-18/h3-7,9,11,13-17,21H,8,10H2,1-2H3
InChIKeyHELFQOIVVCASCF-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.72
Rot. Bonds2

About 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione

3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (PubChem CID 126842525) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
PubChem CID126842525
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
SMILESCN1C(=O)C2C(C3C(c4nccs4)NCCN3C2c2ccccc2)N(C)C1=O
InChIInChI=1S/C20H23N5O2S/c1-23-16-13(19(26)24(2)20(23)27)15(12-6-4-3-5-7-12)25-10-8-21-14(17(16)25)18-22-9-11-28-18/h3-7,9,11,13-17,21H,8,10H2,1-2H3
InChIKeyHELFQOIVVCASCF-UHFFFAOYSA-N
XLogP1.72
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione 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

(6S,8aS)-N-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-yl)-4-oxo-2-(3-phenylpropanoyl)-octahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 9958913
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10256748
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[3-(4-methylphenyl)propanoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338487
(6S,8aS)-N-((S)-1-(1-carbamimidoylpiperidin-4-yl)-2-oxo-2-(thiazol-2-yl)ethyl)-4-oxo-2-(3-phenylpropanoyl)-octahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44342560
(6S,8aS)-2-benzoyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338564
(6S,8aS)-N-[(2S)-3-(1-carbamimidoylpiperidin-3-yl)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 10348221
(6S,8aS)-2-N-benzyl-6-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2,6-dicarboxamide
CID 44338486
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-2-(2-phenylacetyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338495
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338589
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-2-(4-phenylbutanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338607
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-2-(3-phenylpropyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338644
(6S,8aS)-N-[(1R)-1-(1-carbamimidoylpiperidin-4-yl)-2-oxo-2-(1,3-thiazol-2-yl)ethyl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44342561

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The IUPAC name of 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione (CID 126842525) is 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione.
What is the SMILES notation for 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The canonical SMILES for 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is CN1C(=O)C2C(C3C(c4nccs4)NCCN3C2c2ccccc2)N(C)C1=O.
What is the InChIKey of 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
The InChIKey is HELFQOIVVCASCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-23-16-13(19(26)24(2)20(23)27)15(12-6-4-3-5-7-12)25-10-8-21-14(17(16)25)18-22-9-11-28-18/h3-7,9,11,13-17,21H,8,10H2,1-2H3.
What are the key properties of 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione?
3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione has a molecular weight of 397.50 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-8-phenyl-13-(1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione is sourced from PubChem (CID 126842525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).