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

C37H40ClN9O4S — CID 178001946

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

N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178001946) has the molecular formula C37H40ClN9O4S and a molecular weight of 742.31 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178001946
• Molecular Formula: C37H40ClN9O4S
• Molecular Weight: 742.31 g/mol
• Exact Mass: 741.26
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)n3)cc2N2CCC(C)(O)CC2)CC1CC#N
• InChI: InChI=1S/C37H40ClN9O4S/c1-5-31(48)47-18-17-46(22-25(47)11-14-39)34-28(45-15-12-37(3,50)13-16-45)19-24(20-40-34)27-9-10-29(51-4)33(42-27)44-36-41-21-30(52-36)35(49)43-32-23(2)7-6-8-26(32)38/h5-10,19-21,25,50H,1,11-13,15-18,22H2,2-4H3,(H,43,49)(H,41,42,44)
• InChIKey: RIKPARNINTWDNQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.31
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178001946) is N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(C)cccc5Cl)s4)n3)cc2N2CCC(C)(O)CC2)CC1CC#N.

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

The InChIKey is RIKPARNINTWDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN9O4S/c1-5-31(48)47-18-17-46(22-25(47)11-14-39)34-28(45-15-12-37(3,50)13-16-45)19-24(20-40-34)27-9-10-29(51-4)33(42-27)44-36-41-21-30(52-36)35(49)43-32-23(2)7-6-8-26(32)38/h5-10,19-21,25,50H,1,11-13,15-18,22H2,2-4H3,(H,43,49)(H,41,42,44).

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

N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 742.31 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[6-[6-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-5-(4-hydroxy-4-methylpiperidin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178001946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).