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

C20H28N4O3S — CID 659980

IUPAC5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide
SMILESCc1sc2c(=O)n3c(nc2c1C(=O)NCCCN1CCOCC1)CCCCC3
InChIInChI=1S/C20H28N4O3S/c1-14-16(19(25)21-7-5-8-23-10-12-27-13-11-23)17-18(28-14)20(26)24-9-4-2-3-6-15(24)22-17/h2-13H2,1H3,(H,21,25)
InChIKeyGXIVAANGFYOVPY-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.94
Rot. Bonds5

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

5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide (PubChem CID 659980) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide
PubChem CID659980
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide
SMILESCc1sc2c(=O)n3c(nc2c1C(=O)NCCCN1CCOCC1)CCCCC3
InChIInChI=1S/C20H28N4O3S/c1-14-16(19(25)21-7-5-8-23-10-12-27-13-11-23)17-18(28-14)20(26)24-9-4-2-3-6-15(24)22-17/h2-13H2,1H3,(H,21,25)
InChIKeyGXIVAANGFYOVPY-UHFFFAOYSA-N
XLogP1.94
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide?
The IUPAC name of 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide (CID 659980) is 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide?
The canonical SMILES for 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide is Cc1sc2c(=O)n3c(nc2c1C(=O)NCCCN1CCOCC1)CCCCC3.
What is the InChIKey of 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide?
The InChIKey is GXIVAANGFYOVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-16(19(25)21-7-5-8-23-10-12-27-13-11-23)17-18(28-14)20(26)24-9-4-2-3-6-15(24)22-17/h2-13H2,1H3,(H,21,25).
What are the key properties of 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide?
5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-morpholin-4-ylpropyl)-2-oxo-4-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-triene-6-carboxamide is sourced from PubChem (CID 659980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).