2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid

C25H22ClF2N5O5S — CID 146344188

About 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid

2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid (PubChem CID 146344188) has the molecular formula C25H22ClF2N5O5S and a molecular weight of 578.00 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
• PubChem CID: 146344188
• Molecular Formula: C25H22ClF2N5O5S
• Molecular Weight: 578.00 g/mol
• Exact Mass: 577.10
• IUPAC Name: 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid
• SMILES: CCOC(=O)C1=C(C2CCN(c3ncc(C(=O)O)o3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C25H22ClF2N5O5S/c1-2-37-24(36)16-19(12-5-8-33(9-6-12)25-30-11-15(38-25)23(34)35)31-21(22-29-7-10-39-22)32-20(16)13-3-4-14(27)18(28)17(13)26/h3-4,7,10-12,20H,2,5-6,8-9H2,1H3,(H,31,32)(H,34,35)
• InChIKey: LUXGQUCJESVNNW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 130.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.00
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?

The IUPAC name of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid (CID 146344188) is 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?

The canonical SMILES for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid is CCOC(=O)C1=C(C2CCN(c3ncc(C(=O)O)o3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?

The InChIKey is LUXGQUCJESVNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O5S/c1-2-37-24(36)16-19(12-5-8-33(9-6-12)25-30-11-15(38-25)23(34)35)31-21(22-29-7-10-39-22)32-20(16)13-3-4-14(27)18(28)17(13)26/h3-4,7,10-12,20H,2,5-6,8-9H2,1H3,(H,31,32)(H,34,35).

What are the key properties of 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid?

2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid has a molecular weight of 578.00 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 146344188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).