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

C29H27ClN6O4S — CID 129220327

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

7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 129220327) has the molecular formula C29H27ClN6O4S and a molecular weight of 591.09 g/mol. Its IUPAC name is 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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: 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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: 129220327
• Molecular Formula: C29H27ClN6O4S
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.15
• IUPAC Name: 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: CNCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)c(Cl)c2)C1
• InChI: InChI=1S/C29H27ClN6O4S/c1-31-15-23(37)35-13-5-6-17(16-35)33-27(38)26-25-24-21(11-12-32-28(24)41-26)36(29(39)34-25)18-9-10-22(20(30)14-18)40-19-7-3-2-4-8-19/h2-4,7-12,14,17,31H,5-6,13,15-16H2,1H3,(H,33,38)(H,34,39)/t17-/m1/s1
• InChIKey: YUZXVGVQYMKYML-QGZVFWFLSA-N
• XLogP: 5.37
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220327) is 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is CNCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)c(Cl)c2)C1.

What is the InChIKey of 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 YUZXVGVQYMKYML-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H27ClN6O4S/c1-31-15-23(37)35-13-5-6-17(16-35)33-27(38)26-25-24-21(11-12-32-28(24)41-26)36(29(39)34-25)18-9-10-22(20(30)14-18)40-19-7-3-2-4-8-19/h2-4,7-12,14,17,31H,5-6,13,15-16H2,1H3,(H,33,38)(H,34,39)/t17-/m1/s1.

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

7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 591.09 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-4-phenoxyphenyl)-N-[(3R)-1-[2-(methylamino)acetyl]piperidin-3-yl]-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 129220327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).