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

C26H23N5O4S — CID 129223255

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

N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223255) has the molecular formula C26H23N5O4S and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-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,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129223255
• Molecular Formula: C26H23N5O4S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(N[C@@H]1CCNC[C@H]1O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C26H23N5O4S/c32-20-14-27-12-10-18(20)29-24(33)23-22-21-19(11-13-28-25(21)36-23)31(26(34)30-22)15-6-8-17(9-7-15)35-16-4-2-1-3-5-16/h1-9,11,13,18,20,27,32H,10,12,14H2,(H,29,33)(H,30,34)/t18-,20-/m1/s1
• InChIKey: UUFXIGVMCNPFND-UYAOXDASSA-N
• XLogP: 4.22
• TPSA: 115.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-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,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223255) is N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-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,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-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,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(N[C@@H]1CCNC[C@H]1O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.

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

The InChIKey is UUFXIGVMCNPFND-UYAOXDASSA-N. The full InChI is InChI=1S/C26H23N5O4S/c32-20-14-27-12-10-18(20)29-24(33)23-22-21-19(11-13-28-25(21)36-23)31(26(34)30-22)15-6-8-17(9-7-15)35-16-4-2-1-3-5-16/h1-9,11,13,18,20,27,32H,10,12,14H2,(H,29,33)(H,30,34)/t18-,20-/m1/s1.

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

N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-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 501.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R)-3-hydroxypiperidin-4-yl]-6-oxo-7-(4-phenoxyphenyl)-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 129223255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).