azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate

C23H29N3O2S — CID 66784823

IUPACazane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate
SMILESCCCCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCN3.N
InChIInChI=1S/C23H26N2O2S.H3N/c1-4-5-8-18(26)27-21-15(3)25-23-20(17-7-6-13-24-22(17)28-23)19(21)16-11-9-14(2)10-12-16;/h9-12,24H,4-8,13H2,1-3H3;1H3
InChIKeyWWRVKMWCMGFDPY-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.20
Rot. Bonds5

About azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate

azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate (PubChem CID 66784823) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate.

Molecular Properties

Compound Nameazane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate
PubChem CID66784823
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Nameazane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate
SMILESCCCCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCN3.N
InChIInChI=1S/C23H26N2O2S.H3N/c1-4-5-8-18(26)27-21-15(3)25-23-20(17-7-6-13-24-22(17)28-23)19(21)16-11-9-14(2)10-12-16;/h9-12,24H,4-8,13H2,1-3H3;1H3
InChIKeyWWRVKMWCMGFDPY-UHFFFAOYSA-N
XLogP6.20
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate?
The IUPAC name of azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate (CID 66784823) is azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate.
What is the SMILES notation for azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate?
The canonical SMILES for azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate is CCCCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CCCN3.N.
What is the InChIKey of azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate?
The InChIKey is WWRVKMWCMGFDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S.H3N/c1-4-5-8-18(26)27-21-15(3)25-23-20(17-7-6-13-24-22(17)28-23)19(21)16-11-9-14(2)10-12-16;/h9-12,24H,4-8,13H2,1-3H3;1H3.
What are the key properties of azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate?
azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate has a molecular weight of 411.57 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[5-methyl-3-(4-methylphenyl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl] pentanoate is sourced from PubChem (CID 66784823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).