azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate

C23H29N3O2S — CID 66785168

IUPACazane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
SMILESCCCCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CNCC3.N
InChIInChI=1S/C23H26N2O2S.H3N/c1-4-5-6-19(26)27-22-15(3)25-23-21(17-13-24-12-11-18(17)28-23)20(22)16-9-7-14(2)8-10-16;/h7-10,24H,4-6,11-13H2,1-3H3;1H3
InChIKeyDWAZHJXWRYDKHX-UHFFFAOYSA-N
MW411.57 g/mol
LogP5.48
Rot. Bonds5

About azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate

azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate (PubChem CID 66785168) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate.

Molecular Properties

Compound Nameazane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
PubChem CID66785168
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Nameazane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
SMILESCCCCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CNCC3.N
InChIInChI=1S/C23H26N2O2S.H3N/c1-4-5-6-19(26)27-22-15(3)25-23-21(17-13-24-12-11-18(17)28-23)20(22)16-9-7-14(2)8-10-16;/h7-10,24H,4-6,11-13H2,1-3H3;1H3
InChIKeyDWAZHJXWRYDKHX-UHFFFAOYSA-N
XLogP5.48
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 ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347
[2-Methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate
CID 90281853
[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 49806343
[11-Methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
CID 49806345
[2-Methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2-methyl-4-phenylbutanoate
CID 66603338
[2-Methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylbutanoate
CID 66603464
[2-Methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,4,4-trimethylpentanoate
CID 66603708
[2-Methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 2,3-dimethylpentanoate
CID 66612283
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
(5,10-Dimethyl-12-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl) acetate
CID 66785579
[5,10-Dimethyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
CID 66786132
[10-Methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl] acetate
CID 68657263

Frequently Asked Questions

What is the IUPAC name of azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate?
The IUPAC name of azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate (CID 66785168) is azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate.
What is the SMILES notation for azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate?
The canonical SMILES for azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate is CCCCC(=O)Oc1c(C)nc2sc3c(c2c1-c1ccc(C)cc1)CNCC3.N.
What is the InChIKey of azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate?
The InChIKey is DWAZHJXWRYDKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S.H3N/c1-4-5-6-19(26)27-22-15(3)25-23-21(17-13-24-12-11-18(17)28-23)20(22)16-9-7-14(2)8-10-16;/h7-10,24H,4-6,11-13H2,1-3H3;1H3.
What are the key properties of azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate?
azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate has a molecular weight of 411.57 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate is sourced from PubChem (CID 66785168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).