2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C35H37ClN8O4S — CID 178001875

About 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 178001875) has the molecular formula C35H37ClN8O4S and a molecular weight of 701.25 g/mol. Its IUPAC name is 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 178001875
• Molecular Formula: C35H37ClN8O4S
• Molecular Weight: 701.25 g/mol
• Exact Mass: 700.23
• IUPAC Name: 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: CC#CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)n3)cc2N2CCCOCC2)CC1
• InChI: InChI=1S/C35H37ClN8O4S/c1-4-7-30(45)43-13-15-44(16-14-43)33-27(42-12-6-18-48-19-17-42)20-24(21-37-33)26-10-11-28(47-3)32(39-26)41-35-38-22-29(49-35)34(46)40-31-23(2)8-5-9-25(31)36/h5,8-11,20-22H,6,12-19H2,1-3H3,(H,40,46)(H,38,39,41)
• InChIKey: VCVAPQHGNOWRDU-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 125.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.25
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 178001875) is 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is CC#CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)n3)cc2N2CCCOCC2)CC1.

What is the InChIKey of 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is VCVAPQHGNOWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN8O4S/c1-4-7-30(45)43-13-15-44(16-14-43)33-27(42-12-6-18-48-19-17-42)20-24(21-37-33)26-10-11-28(47-3)32(39-26)41-35-38-22-29(49-35)34(46)40-31-23(2)8-5-9-25(31)36/h5,8-11,20-22H,6,12-19H2,1-3H3,(H,40,46)(H,38,39,41).

What are the key properties of 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 701.25 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-(4-but-2-ynoylpiperazin-1-yl)-5-(1,4-oxazepan-4-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178001875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).