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

C26H32N4O3S — CID 24517390

IUPAC4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(C(CN2CCOCC2)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1
InChIInChI=1S/C26H32N4O3S/c1-17-7-9-19(10-8-17)20(16-29-12-14-33-15-13-29)27-24(31)23-18(2)22-25(34-23)28-21-6-4-3-5-11-30(21)26(22)32/h7-10,20H,3-6,11-16H2,1-2H3,(H,27,31)
InChIKeyYJPDEMTZZAXNKK-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.60
Rot. Bonds5

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

4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (PubChem CID 24517390) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
PubChem CID24517390
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(C(CN2CCOCC2)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1
InChIInChI=1S/C26H32N4O3S/c1-17-7-9-19(10-8-17)20(16-29-12-14-33-15-13-29)27-24(31)23-18(2)22-25(34-23)28-21-6-4-3-5-11-30(21)26(22)32/h7-10,20H,3-6,11-16H2,1-2H3,(H,27,31)
InChIKeyYJPDEMTZZAXNKK-UHFFFAOYSA-N
XLogP3.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide (CID 24517390) is 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-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-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-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[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is Cc1ccc(C(CN2CCOCC2)NC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1.
What is the InChIKey of 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is YJPDEMTZZAXNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-17-7-9-19(10-8-17)20(16-29-12-14-33-15-13-29)27-24(31)23-18(2)22-25(34-23)28-21-6-4-3-5-11-30(21)26(22)32/h7-10,20H,3-6,11-16H2,1-2H3,(H,27,31).
What are the key properties of 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide?
4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide has a molecular weight of 480.63 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 4-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide is sourced from PubChem (CID 24517390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).