4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide

C23H27N3O2S — CID 91400095

IUPAC4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide
SMILESCCCCCOc1ccc(NC(=O)c2c[nH]c3c2-c2nc(C)sc2CCC3)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-4-5-13-28-17-11-9-16(10-12-17)26-23(27)18-14-24-19-7-6-8-20-22(21(18)19)25-15(2)29-20/h9-12,14,24H,3-8,13H2,1-2H3,(H,26,27)
InChIKeyZVGQYIDWNFQNOP-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.76
Rot. Bonds7

About 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide

4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide (PubChem CID 91400095) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide
PubChem CID91400095
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide
SMILESCCCCCOc1ccc(NC(=O)c2c[nH]c3c2-c2nc(C)sc2CCC3)cc1
InChIInChI=1S/C23H27N3O2S/c1-3-4-5-13-28-17-11-9-16(10-12-17)26-23(27)18-14-24-19-7-6-8-20-22(21(18)19)25-15(2)29-20/h9-12,14,24H,3-8,13H2,1-2H3,(H,26,27)
InChIKeyZVGQYIDWNFQNOP-UHFFFAOYSA-N
XLogP5.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide?
The IUPAC name of 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide (CID 91400095) is 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide?
The canonical SMILES for 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide is CCCCCOc1ccc(NC(=O)c2c[nH]c3c2-c2nc(C)sc2CCC3)cc1.
What is the InChIKey of 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide?
The InChIKey is ZVGQYIDWNFQNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-3-4-5-13-28-17-11-9-16(10-12-17)26-23(27)18-14-24-19-7-6-8-20-22(21(18)19)25-15(2)29-20/h9-12,14,24H,3-8,13H2,1-2H3,(H,26,27).
What are the key properties of 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide?
4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-pentoxyphenyl)-5-thia-3,11-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene-13-carboxamide is sourced from PubChem (CID 91400095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).