N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide

C20H18N4O3S — CID 50760955

IUPACN-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(OC)cc1)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H18N4O3S/c1-3-15(18(25)23-12-6-8-13(27-2)9-7-12)24-11-22-16-14-5-4-10-21-19(14)28-17(16)20(24)26/h4-11,15H,3H2,1-2H3,(H,23,25)
InChIKeyLWKPQCIELXEQEQ-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.60
Rot. Bonds5

About N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide

N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide (PubChem CID 50760955) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
PubChem CID50760955
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
SMILESCCC(C(=O)Nc1ccc(OC)cc1)n1cnc2c(sc3ncccc32)c1=O
InChIInChI=1S/C20H18N4O3S/c1-3-15(18(25)23-12-6-8-13(27-2)9-7-12)24-11-22-16-14-5-4-10-21-19(14)28-17(16)20(24)26/h4-11,15H,3H2,1-2H3,(H,23,25)
InChIKeyLWKPQCIELXEQEQ-UHFFFAOYSA-N
XLogP3.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide (CID 50760955) is N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide is CCC(C(=O)Nc1ccc(OC)cc1)n1cnc2c(sc3ncccc32)c1=O.
What is the InChIKey of N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
The InChIKey is LWKPQCIELXEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-15(18(25)23-12-6-8-13(27-2)9-7-12)24-11-22-16-14-5-4-10-21-19(14)28-17(16)20(24)26/h4-11,15H,3H2,1-2H3,(H,23,25).
What are the key properties of N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide?
N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide has a molecular weight of 394.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide is sourced from PubChem (CID 50760955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).