6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide

C33H30ClN7O2S — CID 140828757

About 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide

6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide (PubChem CID 140828757) has the molecular formula C33H30ClN7O2S and a molecular weight of 624.17 g/mol. Its IUPAC name is 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 140828757
• Molecular Formula: C33H30ClN7O2S
• Molecular Weight: 624.17 g/mol
• Exact Mass: 623.19
• IUPAC Name: 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide
• SMILES: [C-]#[N+]c1cc(Cl)cc(-c2cccc(C(=O)Nc3ccccc3-c3nc4cc(CN5CCN(CCOC)CC5)cnc4s3)n2)c1
• InChI: InChI=1S/C33H30ClN7O2S/c1-35-25-18-23(17-24(34)19-25)27-8-5-9-29(37-27)31(42)38-28-7-4-3-6-26(28)32-39-30-16-22(20-36-33(30)44-32)21-41-12-10-40(11-13-41)14-15-43-2/h3-9,16-20H,10-15,21H2,2H3,(H,38,42)
• InChIKey: HPFAEJDSVGZGKA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 87.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.17
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide (CID 140828757) is 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide is [C-]#[N+]c1cc(Cl)cc(-c2cccc(C(=O)Nc3ccccc3-c3nc4cc(CN5CCN(CCOC)CC5)cnc4s3)n2)c1.

What is the InChIKey of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?

The InChIKey is HPFAEJDSVGZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN7O2S/c1-35-25-18-23(17-24(34)19-25)27-8-5-9-29(37-27)31(42)38-28-7-4-3-6-26(28)32-39-30-16-22(20-36-33(30)44-32)21-41-12-10-40(11-13-41)14-15-43-2/h3-9,16-20H,10-15,21H2,2H3,(H,38,42).

What are the key properties of 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide?

6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 624.17 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-5-isocyanophenyl)-N-[2-[6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 140828757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).