1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea

C21H20F3N7O2S — CID 162585947

About 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea

1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea (PubChem CID 162585947) has the molecular formula C21H20F3N7O2S and a molecular weight of 491.50 g/mol. Its IUPAC name is 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea
• PubChem CID: 162585947
• Molecular Formula: C21H20F3N7O2S
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.14
• IUPAC Name: 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea
• SMILES: CCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(C2=CN=CC(c3nnc(C)o3)C2)cn1
• InChI: InChI=1S/C21H20F3N7O2S/c1-3-4-26-20(32)29-17-6-14(19-28-16(10-34-19)21(22,23)24)15(9-27-17)12-5-13(8-25-7-12)18-31-30-11(2)33-18/h6-10,13H,3-5H2,1-2H3,(H2,26,27,29,32)
• InChIKey: SMDWDYZEXDCZDM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 118.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?

The IUPAC name of 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea (CID 162585947) is 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea.

What is the SMILES notation for 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?

The canonical SMILES for 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea is CCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(C2=CN=CC(c3nnc(C)o3)C2)cn1.

What is the InChIKey of 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?

The InChIKey is SMDWDYZEXDCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2S/c1-3-4-26-20(32)29-17-6-14(19-28-16(10-34-19)21(22,23)24)15(9-27-17)12-5-13(8-25-7-12)18-31-30-11(2)33-18/h6-10,13H,3-5H2,1-2H3,(H2,26,27,29,32).

What are the key properties of 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea?

1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea has a molecular weight of 491.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-propylurea is sourced from PubChem (CID 162585947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).