N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C25H28BrN3OS — CID 46340755

About N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340755) has the molecular formula C25H28BrN3OS and a molecular weight of 498.49 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 46340755
• Molecular Formula: C25H28BrN3OS
• Molecular Weight: 498.49 g/mol
• Exact Mass: 497.11
• IUPAC Name: N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: Cc1cc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2C(C)C)ccc1Br
• InChI: InChI=1S/C25H28BrN3OS/c1-15(2)23-21-8-6-12-28(21)24-19(18-7-4-5-9-22(18)31-24)14-29(23)25(30)27-17-10-11-20(26)16(3)13-17/h6,8,10-13,15,23H,4-5,7,9,14H2,1-3H3,(H,27,30)
• InChIKey: GOUHJJZRQQCZLS-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340755) is N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1cc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3C2C(C)C)ccc1Br.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is GOUHJJZRQQCZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3OS/c1-15(2)23-21-8-6-12-28(21)24-19(18-7-4-5-9-22(18)31-24)14-29(23)25(30)27-17-10-11-20(26)16(3)13-17/h6,8,10-13,15,23H,4-5,7,9,14H2,1-3H3,(H,27,30).

What are the key properties of N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 7.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).