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

C25H30N4O2S — CID 46636746

IUPAC4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cccc(CN2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)c1
InChIInChI=1S/C25H30N4O2S/c1-17-7-6-8-19(15-17)16-27-11-13-28(14-12-27)25(31)22-18(2)21-23(32-22)26-20-9-4-3-5-10-29(20)24(21)30/h6-8,15H,3-5,9-14,16H2,1-2H3
InChIKeyNIFMIIXTJYUUFP-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.76
Rot. Bonds3

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

4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (PubChem CID 46636746) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
PubChem CID46636746
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
SMILESCc1cccc(CN2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)c1
InChIInChI=1S/C25H30N4O2S/c1-17-7-6-8-19(15-17)16-27-11-13-28(14-12-27)25(31)22-18(2)21-23(32-22)26-20-9-4-3-5-10-29(20)24(21)30/h6-8,15H,3-5,9-14,16H2,1-2H3
InChIKeyNIFMIIXTJYUUFP-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-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

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
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
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-[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
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
4-methyl-2-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 26953439
4-methyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 33309831
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The IUPAC name of 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one (CID 46636746) is 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The canonical SMILES for 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is Cc1cccc(CN2CCN(C(=O)c3sc4nc5n(c(=O)c4c3C)CCCCC5)CC2)c1.
What is the InChIKey of 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
The InChIKey is NIFMIIXTJYUUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17-7-6-8-19(15-17)16-27-11-13-28(14-12-27)25(31)22-18(2)21-23(32-22)26-20-9-4-3-5-10-29(20)24(21)30/h6-8,15H,3-5,9-14,16H2,1-2H3.
What are the key properties of 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one?
4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-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 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 46636746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).