5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

C25H30N4O2S — CID 22520650

IUPAC5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cccc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)c1C
InChIInChI=1S/C25H30N4O2S/c1-16-8-7-9-19(17(16)2)27-12-14-28(15-13-27)25(31)22-18(3)21-23(32-22)26-20-10-5-4-6-11-29(20)24(21)30/h7-9H,4-6,10-15H2,1-3H3
InChIKeyLJXVXZRHURDXEH-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.07
Rot. Bonds2

About 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one

5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 22520650) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID22520650
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cccc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)c1C
InChIInChI=1S/C25H30N4O2S/c1-16-8-7-9-19(17(16)2)27-12-14-28(15-13-27)25(31)22-18(3)21-23(32-22)26-20-10-5-4-6-11-29(20)24(21)30/h7-9H,4-6,10-15H2,1-3H3
InChIKeyLJXVXZRHURDXEH-UHFFFAOYSA-N
XLogP4.07
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 22520830
5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 112799068
5-(azepane-1-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22520913
4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55723949
2-methyl-N-[1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)piperidin-4-yl]benzamide
CID 39510846
4-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 55328916
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 120657509
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 26718351
5-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22109162
4-methyl-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 112794959
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
CID 22520853

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 22520650) is 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1cccc(N2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is LJXVXZRHURDXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-16-8-7-9-19(17(16)2)27-12-14-28(15-13-27)25(31)22-18(3)21-23(32-22)26-20-10-5-4-6-11-29(20)24(21)30/h7-9H,4-6,10-15H2,1-3H3.
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one has a molecular weight of 450.61 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22520650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).