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

C25H23N3O3S — CID 55890089

IUPAC4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(OCc2ccccc2)c1
InChIInChI=1S/C25H23N3O3S/c1-15-10-11-18(19(13-15)31-14-17-7-4-3-5-8-17)26-23(29)22-16(2)21-24(32-22)27-20-9-6-12-28(20)25(21)30/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,26,29)
InChIKeyHMOYTWGNTPSYCF-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.85
Rot. Bonds5

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

4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (PubChem CID 55890089) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-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-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
PubChem CID55890089
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
SMILESCc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(OCc2ccccc2)c1
InChIInChI=1S/C25H23N3O3S/c1-15-10-11-18(19(13-15)31-14-17-7-4-3-5-8-17)26-23(29)22-16(2)21-24(32-22)27-20-9-6-12-28(20)25(21)30/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,26,29)
InChIKeyHMOYTWGNTPSYCF-UHFFFAOYSA-N
XLogP4.85
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-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-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide (CID 55890089) is 4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-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-(4-methyl-2-phenylmethoxyphenyl)-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-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide is Cc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(OCc2ccccc2)c1.
What is the InChIKey of 4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
The InChIKey is HMOYTWGNTPSYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-10-11-18(19(13-15)31-14-17-7-4-3-5-8-17)26-23(29)22-16(2)21-24(32-22)27-20-9-6-12-28(20)25(21)30/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,26,29).
What are the key properties of 4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide?
4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-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 445.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-2-phenylmethoxyphenyl)-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 55890089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).