N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide

C22H24ClN7O2S — CID 156694794

About N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156694794) has the molecular formula C22H24ClN7O2S and a molecular weight of 486.00 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 156694794
• Molecular Formula: C22H24ClN7O2S
• Molecular Weight: 486.00 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1cnc(N2c3nc(N4CCN(CCO)CC4)c(C)c2n3)s1
• InChI: InChI=1S/C22H24ClN7O2S/c1-13-4-3-5-15(23)17(13)25-20(32)16-12-24-22(33-16)30-19-14(2)18(26-21(30)27-19)29-8-6-28(7-9-29)10-11-31/h3-5,12,31H,6-11H2,1-2H3,(H,25,32)
• InChIKey: QFBADSNMLNEJDQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.00
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide (CID 156694794) is N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(N2c3nc(N4CCN(CCO)CC4)c(C)c2n3)s1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is QFBADSNMLNEJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2S/c1-13-4-3-5-15(23)17(13)25-20(32)16-12-24-22(33-16)30-19-14(2)18(26-21(30)27-19)29-8-6-28(7-9-29)10-11-31/h3-5,12,31H,6-11H2,1-2H3,(H,25,32).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 486.00 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methyl-2,6,7-triazabicyclo[3.1.1]hepta-1,3,5(7)-trien-6-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156694794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).