2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid

C19H25FN4O4S2 — CID 139302905

About 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid (PubChem CID 139302905) has the molecular formula C19H25FN4O4S2 and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
• PubChem CID: 139302905
• Molecular Formula: C19H25FN4O4S2
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.13
• IUPAC Name: 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(CSCC(=O)O)C(F)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C19H25FN4O4S2/c1-2-28-19(27)13-7-22-17(18-21-4-6-30-18)23-15(13)9-24-5-3-12(14(20)8-24)10-29-11-16(25)26/h4,6,12,14H,2-3,5,7-11H2,1H3,(H,22,23)(H,25,26)
• InChIKey: VLASJROCVNGBLN-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid?

The IUPAC name of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid (CID 139302905) is 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid.

What is the SMILES notation for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid?

The canonical SMILES for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid is CCOC(=O)C1=C(CN2CCC(CSCC(=O)O)C(F)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid?

The InChIKey is VLASJROCVNGBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O4S2/c1-2-28-19(27)13-7-22-17(18-21-4-6-30-18)23-15(13)9-24-5-3-12(14(20)8-24)10-29-11-16(25)26/h4,6,12,14H,2-3,5,7-11H2,1H3,(H,22,23)(H,25,26).

What are the key properties of 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid?

2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid has a molecular weight of 456.57 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 139302905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).