N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide

C23H27N3O3S — CID 22520841

IUPACN-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
SMILESCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3)c1ccc(OCC)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-13-25(16-9-11-17(12-10-16)29-5-2)23(28)20-15(3)19-21(30-20)24-18-8-6-7-14-26(18)22(19)27/h9-12H,4-8,13-14H2,1-3H3
InChIKeyWMLWFJHRZYYKBV-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.56
Rot. Bonds6

About N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide

N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide (PubChem CID 22520841) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
PubChem CID22520841
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide
SMILESCCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3)c1ccc(OCC)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-13-25(16-9-11-17(12-10-16)29-5-2)23(28)20-15(3)19-21(30-20)24-18-8-6-7-14-26(18)22(19)27/h9-12H,4-8,13-14H2,1-3H3
InChIKeyWMLWFJHRZYYKBV-UHFFFAOYSA-N
XLogP4.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide (CID 22520841) is N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide is CCCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3)c1ccc(OCC)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?
The InChIKey is WMLWFJHRZYYKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-13-25(16-9-11-17(12-10-16)29-5-2)23(28)20-15(3)19-21(30-20)24-18-8-6-7-14-26(18)22(19)27/h9-12H,4-8,13-14H2,1-3H3.
What are the key properties of N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide?
N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-methyl-2-oxo-N-propyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 22520841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).