N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide

C27H25BrN4O3S — CID 1389624

About N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide (PubChem CID 1389624) has the molecular formula C27H25BrN4O3S and a molecular weight of 565.49 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide
• PubChem CID: 1389624
• Molecular Formula: C27H25BrN4O3S
• Molecular Weight: 565.49 g/mol
• Exact Mass: 564.08
• IUPAC Name: N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3nc4c(cc3c2=O)COC(C)(C)C4)c1
• InChI: InChI=1S/C27H25BrN4O3S/c1-16-5-4-6-20(11-16)32-25(34)21-12-17-14-35-27(2,3)13-22(17)30-24(21)31-26(32)36-15-23(33)29-19-9-7-18(28)8-10-19/h4-12H,13-15H2,1-3H3,(H,29,33)
• InChIKey: MDMGXZWLORZIOP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide (CID 1389624) is N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide is Cc1cccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3nc4c(cc3c2=O)COC(C)(C)C4)c1.

What is the InChIKey of N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide?

The InChIKey is MDMGXZWLORZIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O3S/c1-16-5-4-6-20(11-16)32-25(34)21-12-17-14-35-27(2,3)13-22(17)30-24(21)31-26(32)36-15-23(33)29-19-9-7-18(28)8-10-19/h4-12H,13-15H2,1-3H3,(H,29,33).

What are the key properties of N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide?

N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide has a molecular weight of 565.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 1389624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).