ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate

C26H24ClF2N5O4S2 — CID 146344555

About ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate (PubChem CID 146344555) has the molecular formula C26H24ClF2N5O4S2 and a molecular weight of 608.09 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 146344555
• Molecular Formula: C26H24ClF2N5O4S2
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.09
• IUPAC Name: ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(N2CCC(C3=C(C(=O)OC)C(c4ccc(F)c(F)c4Cl)N=C(c4nccs4)N3)CC2)n1
• InChI: InChI=1S/C26H24ClF2N5O4S2/c1-3-38-24(35)16-12-40-26(31-16)34-9-6-13(7-10-34)20-17(25(36)37-2)21(14-4-5-15(28)19(29)18(14)27)33-22(32-20)23-30-8-11-39-23/h4-5,8,11-13,21H,3,6-7,9-10H2,1-2H3,(H,32,33)
• InChIKey: CVYCCHUPEKFMSM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 106.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate (CID 146344555) is ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCC(C3=C(C(=O)OC)C(c4ccc(F)c(F)c4Cl)N=C(c4nccs4)N3)CC2)n1.

What is the InChIKey of ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is CVYCCHUPEKFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N5O4S2/c1-3-38-24(35)16-12-40-26(31-16)34-9-6-13(7-10-34)20-17(25(36)37-2)21(14-4-5-15(28)19(29)18(14)27)33-22(32-20)23-30-8-11-39-23/h4-5,8,11-13,21H,3,6-7,9-10H2,1-2H3,(H,32,33).

What are the key properties of ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 608.09 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 146344555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).