(2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C24H21BrN4O3S — CID 100801712

About (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

(2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 100801712) has the molecular formula C24H21BrN4O3S and a molecular weight of 525.43 g/mol. Its IUPAC name is (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• PubChem CID: 100801712
• Molecular Formula: C24H21BrN4O3S
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.05
• IUPAC Name: (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• SMILES: CNc1nc(-c2ccc(OC)c(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@@H]4C)c2)cs1
• InChI: InChI=1S/C24H21BrN4O3S/c1-12-6-14-7-15(25)9-16-21(14)29(12)10-17(22(16)30)23(31)27-18-8-13(4-5-20(18)32-3)19-11-33-24(26-2)28-19/h4-5,7-12H,6H2,1-3H3,(H,26,28)(H,27,31)/t12-/m0/s1
• InChIKey: GQSFXIDNWHHBGF-LBPRGKRZSA-N
• XLogP: 5.31
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?

The IUPAC name of (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 100801712) is (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

What is the SMILES notation for (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?

The canonical SMILES for (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CNc1nc(-c2ccc(OC)c(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@@H]4C)c2)cs1.

What is the InChIKey of (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?

The InChIKey is GQSFXIDNWHHBGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21BrN4O3S/c1-12-6-14-7-15(25)9-16-21(14)29(12)10-17(22(16)30)23(31)27-18-8-13(4-5-20(18)32-3)19-11-33-24(26-2)28-19/h4-5,7-12H,6H2,1-3H3,(H,26,28)(H,27,31)/t12-/m0/s1.

What are the key properties of (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?

(2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 525.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-bromo-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 100801712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).