N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C30H26ClF2N7O4S — CID 178002106

About N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002106) has the molecular formula C30H26ClF2N7O4S and a molecular weight of 654.10 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002106
• Molecular Formula: C30H26ClF2N7O4S
• Molecular Weight: 654.10 g/mol
• Exact Mass: 653.14
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN2c3ncc(-c4ccc(OC(F)F)c(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)n4)cc3OCC2C1
• InChI: InChI=1S/C30H26ClF2N7O4S/c1-3-24(41)39-9-10-40-18(14-39)15-43-22-11-17(12-34-27(22)40)20-7-8-21(44-29(32)33)26(36-20)38-30-35-13-23(45-30)28(42)37-25-16(2)5-4-6-19(25)31/h3-8,11-13,18,29H,1,9-10,14-15H2,2H3,(H,37,42)(H,35,36,38)
• InChIKey: BAPXCUGOLOEUTL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.10
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002106) is N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN2c3ncc(-c4ccc(OC(F)F)c(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)n4)cc3OCC2C1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is BAPXCUGOLOEUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N7O4S/c1-3-24(41)39-9-10-40-18(14-39)15-43-22-11-17(12-34-27(22)40)20-7-8-21(44-29(32)33)26(36-20)38-30-35-13-23(45-30)28(42)37-25-16(2)5-4-6-19(25)31/h3-8,11-13,18,29H,1,9-10,14-15H2,2H3,(H,37,42)(H,35,36,38).

What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 654.10 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[3-(difluoromethoxy)-6-(12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).