5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C25H30N4O2S — CID 22520897

IUPAC5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCc1ccc(C)c(CN2CCCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCC5)C2)c1
InChIInChI=1S/C25H30N4O2S/c1-16-8-9-17(2)19(13-16)14-27-10-6-11-28(15-27)25(31)22-18(3)21-23(32-22)26-20-7-4-5-12-29(20)24(21)30/h8-9,13H,4-7,10-12,14-15H2,1-3H3
InChIKeySCNQWWNAIUAWPA-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.03
Rot. Bonds3

About 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 22520897) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID22520897
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESCc1ccc(C)c(CN2CCCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCC5)C2)c1
InChIInChI=1S/C25H30N4O2S/c1-16-8-9-17(2)19(13-16)14-27-10-6-11-28(15-27)25(31)22-18(3)21-23(32-22)26-20-7-4-5-12-29(20)24(21)30/h8-9,13H,4-7,10-12,14-15H2,1-3H3
InChIKeySCNQWWNAIUAWPA-UHFFFAOYSA-N
XLogP4.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 22520897) is 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is Cc1ccc(C)c(CN2CCCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCC5)C2)c1.
What is the InChIKey of 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is SCNQWWNAIUAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-16-8-9-17(2)19(13-16)14-27-10-6-11-28(15-27)25(31)22-18(3)21-23(32-22)26-20-7-4-5-12-29(20)24(21)30/h8-9,13H,4-7,10-12,14-15H2,1-3H3.
What are the key properties of 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 450.61 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,5-dimethylphenyl)methyl]-1,3-diazinane-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22520897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).