5-[(3R,5S)-5-hydroxypiperidin-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

C27H25N5O4S — CID 175135594

About 5-[(3R,5S)-5-hydroxypiperidin-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

5-[(3R,5S)-5-hydroxypiperidin-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 175135594) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 5-[(3R,5S)-5-hydroxypiperidin-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: 5-[(3R,5S)-5-hydroxypiperidin-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: 175135594
• Molecular Formula: C27H25N5O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.16
• IUPAC Name: 5-[(3R,5S)-5-hydroxypiperidin-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: Cc1cc(Oc2ccccc2)ccc1N1C(=O)N([C@H]2CNC[C@@H](O)C2)c2c(C(N)=O)sc3nccc1c23
• InChI: InChI=1S/C27H25N5O4S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)32-21-9-10-30-26-22(21)23(24(37-26)25(28)34)31(27(32)35)16-12-17(33)14-29-13-16/h2-11,16-17,29,33H,12-14H2,1H3,(H2,28,34)/t16-,17+/m1/s1
• InChIKey: WXSHTFJUQBSQQZ-SJORKVTESA-N
• XLogP: 4.30
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-5-hydroxypiperidin-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 5-[(3R,5S)-5-hydroxypiperidin-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 175135594) is 5-[(3R,5S)-5-hydroxypiperidin-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 5-[(3R,5S)-5-hydroxypiperidin-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 5-[(3R,5S)-5-hydroxypiperidin-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 Cc1cc(Oc2ccccc2)ccc1N1C(=O)N([C@H]2CNC[C@@H](O)C2)c2c(C(N)=O)sc3nccc1c23.

What is the InChIKey of 5-[(3R,5S)-5-hydroxypiperidin-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 WXSHTFJUQBSQQZ-SJORKVTESA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-15-11-19(36-18-5-3-2-4-6-18)7-8-20(15)32-21-9-10-30-26-22(21)23(24(37-26)25(28)34)31(27(32)35)16-12-17(33)14-29-13-16/h2-11,16-17,29,33H,12-14H2,1H3,(H2,28,34)/t16-,17+/m1/s1.

What are the key properties of 5-[(3R,5S)-5-hydroxypiperidin-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?

5-[(3R,5S)-5-hydroxypiperidin-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 515.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5S)-5-hydroxypiperidin-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 175135594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).