1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea

C27H30N8O4S — CID 67057499

About 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea

1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea (PubChem CID 67057499) has the molecular formula C27H30N8O4S and a molecular weight of 562.66 g/mol. Its IUPAC name is 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea
• PubChem CID: 67057499
• Molecular Formula: C27H30N8O4S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2OC2CCN(C)CC2)cn1
• InChI: InChI=1S/C27H30N8O4S/c1-3-28-26(36)32-22-11-19(25-31-21(14-40-25)15-4-5-15)20(13-29-22)18-10-16(23-33-34-27(37)39-23)12-30-24(18)38-17-6-8-35(2)9-7-17/h10-15,17H,3-9H2,1-2H3,(H,34,37)(H2,28,29,32,36)
• InChIKey: RRZRXBUCXCVZPP-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 151.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?

The IUPAC name of 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea (CID 67057499) is 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea.

What is the SMILES notation for 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?

The canonical SMILES for 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2OC2CCN(C)CC2)cn1.

What is the InChIKey of 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?

The InChIKey is RRZRXBUCXCVZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4S/c1-3-28-26(36)32-22-11-19(25-31-21(14-40-25)15-4-5-15)20(13-29-22)18-10-16(23-33-34-27(37)39-23)12-30-24(18)38-17-6-8-35(2)9-7-17/h10-15,17H,3-9H2,1-2H3,(H,34,37)(H2,28,29,32,36).

What are the key properties of 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea?

1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea has a molecular weight of 562.66 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-cyclopropyl-1,3-thiazol-2-yl)-5-[2-(1-methylpiperidin-4-yl)oxy-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 67057499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).