N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H27N5O5S — CID 129220207

About N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220207) has the molecular formula C30H27N5O5S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220207
• Molecular Formula: C30H27N5O5S
• Molecular Weight: 569.64 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)[C@]1(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CNC[C@@H](O)C1
• InChI: InChI=1S/C30H27N5O5S/c1-3-23(37)30(14-18(36)15-31-16-30)34-27(38)26-25-24-22(11-12-32-28(24)41-26)35(29(39)33-25)21-10-9-20(13-17(21)2)40-19-7-5-4-6-8-19/h3-13,18,31,36H,1,14-16H2,2H3,(H,33,39)(H,34,38)/t18-,30+/m0/s1
• InChIKey: BBBRWNFLZHTJLK-YVGXBJCXSA-N
• XLogP: 4.66
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220207) is N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)[C@]1(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)CNC[C@@H](O)C1.

What is the InChIKey of N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is BBBRWNFLZHTJLK-YVGXBJCXSA-N. The full InChI is InChI=1S/C30H27N5O5S/c1-3-23(37)30(14-18(36)15-31-16-30)34-27(38)26-25-24-22(11-12-32-28(24)41-26)35(29(39)33-25)21-10-9-20(13-17(21)2)40-19-7-5-4-6-8-19/h3-13,18,31,36H,1,14-16H2,2H3,(H,33,39)(H,34,38)/t18-,30+/m0/s1.

What are the key properties of N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 569.64 g/mol, XLogP of 4.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-5-hydroxy-3-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).