4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

C24H28N4O3S — CID 24517385

IUPAC4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(C(CN2CCOCC2)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-15-5-7-17(8-6-15)18(14-27-10-12-31-13-11-27)25-22(29)21-16(2)20-23(32-21)26-19-4-3-9-28(19)24(20)30/h5-8,18H,3-4,9-14H2,1-2H3,(H,25,29)
InChIKeyGTYGJEYYBDSOEK-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.82
Rot. Bonds5

About 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24517385) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID24517385
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(C(CN2CCOCC2)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIInChI=1S/C24H28N4O3S/c1-15-5-7-17(8-6-15)18(14-27-10-12-31-13-11-27)25-22(29)21-16(2)20-23(32-21)26-19-4-3-9-28(19)24(20)30/h5-8,18H,3-4,9-14H2,1-2H3,(H,25,29)
InChIKeyGTYGJEYYBDSOEK-UHFFFAOYSA-N
XLogP2.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The IUPAC name of 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 24517385) is 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The canonical SMILES for 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1ccc(C(CN2CCOCC2)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1.
What is the InChIKey of 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is GTYGJEYYBDSOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-15-5-7-17(8-6-15)18(14-27-10-12-31-13-11-27)25-22(29)21-16(2)20-23(32-21)26-19-4-3-9-28(19)24(20)30/h5-8,18H,3-4,9-14H2,1-2H3,(H,25,29).
What are the key properties of 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24517385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).