N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C34H37ClN8O4S — CID 178001855

About N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178001855) has the molecular formula C34H37ClN8O4S and a molecular weight of 689.24 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178001855
• Molecular Formula: C34H37ClN8O4S
• Molecular Weight: 689.24 g/mol
• Exact Mass: 688.23
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3nc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)c(OC)cc3C)cc2N2CC(C)(O)C2)CC1
• InChI: InChI=1S/C34H37ClN8O4S/c1-6-27(44)41-10-12-42(13-11-41)31-24(43-18-34(4,46)19-43)15-22(16-36-31)28-21(3)14-25(47-5)30(38-28)40-33-37-17-26(48-33)32(45)39-29-20(2)8-7-9-23(29)35/h6-9,14-17,46H,1,10-13,18-19H2,2-5H3,(H,39,45)(H,37,38,40)
• InChIKey: FYDDCVIETFVZTH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.24
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178001855) is N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3nc(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)c(OC)cc3C)cc2N2CC(C)(O)C2)CC1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is FYDDCVIETFVZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN8O4S/c1-6-27(44)41-10-12-42(13-11-41)31-24(43-18-34(4,46)19-43)15-22(16-36-31)28-21(3)14-25(47-5)30(38-28)40-33-37-17-26(48-33)32(45)39-29-20(2)8-7-9-23(29)35/h6-9,14-17,46H,1,10-13,18-19H2,2-5H3,(H,39,45)(H,37,38,40).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 689.24 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[5-(3-hydroxy-3-methylazetidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-5-methyl-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178001855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).