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

C21H20ClN5O2S — CID 129220071

About 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220071) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220071
• Molecular Formula: C21H20ClN5O2S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.10
• IUPAC Name: 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)cc1Cl
• InChI: InChI=1S/C21H20ClN5O2S/c1-11-4-5-13(9-14(11)22)27-15-6-8-24-20-16(15)17(26-21(27)29)18(30-20)19(28)25-12-3-2-7-23-10-12/h4-6,8-9,12,23H,2-3,7,10H2,1H3,(H,25,28)(H,26,29)/t12-/m1/s1
• InChIKey: JBBPLWDDNSDIPR-GFCCVEGCSA-N
• XLogP: 4.42
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220071) is 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1ccc(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)cc1Cl.

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

The InChIKey is JBBPLWDDNSDIPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-11-4-5-13(9-14(11)22)27-15-6-8-24-20-16(15)17(26-21(27)29)18(30-20)19(28)25-12-3-2-7-23-10-12/h4-6,8-9,12,23H,2-3,7,10H2,1H3,(H,25,28)(H,26,29)/t12-/m1/s1.

What are the key properties of 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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 441.94 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-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 129220071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).