4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

About 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide

4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55431359) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name	4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID	55431359
Molecular Formula	C22H25N3O3S
Molecular Weight	411.53 g/mol
Exact Mass	411.16
IUPAC Name	4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILES	Cc1c(C(=O)NCCCOc2ccccc2)sc2nc3n(c(=O)c12)CCCCC3
InChI	InChI=1S/C22H25N3O3S/c1-15-18-21(24-17-11-6-3-7-13-25(17)22(18)27)29-19(15)20(26)23-12-8-14-28-16-9-4-2-5-10-16/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H,23,26)
InChIKey	TUIMHYPVPKTIGH-UHFFFAOYSA-N
XLogP	3.69
TPSA	73.22 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The IUPAC name of 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 55431359) is 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide.

What is the SMILES notation for 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The canonical SMILES for 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1c(C(=O)NCCCOc2ccccc2)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

The InChIKey is TUIMHYPVPKTIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-18-21(24-17-11-6-3-7-13-25(17)22(18)27)29-19(15)20(26)23-12-8-14-28-16-9-4-2-5-10-16/h2,4-5,9-10H,3,6-8,11-14H2,1H3,(H,23,26).

What are the key properties of 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?

4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 55431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).