[[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate

C26H27Cl2N5O4 — CID 167152076

About [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate

[[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate (PubChem CID 167152076) has the molecular formula C26H27Cl2N5O4 and a molecular weight of 544.44 g/mol. Its IUPAC name is [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate.

Molecular Properties

• Compound Name: [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate
• PubChem CID: 167152076
• Molecular Formula: C26H27Cl2N5O4
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.14
• IUPAC Name: [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate
• SMILES: C/N=C(\NOC=O)c1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1
• InChI: InChI=1S/C26H27Cl2N5O4/c1-29-26(32-36-15-34)17-7-8-22(30-13-17)33-11-9-18(10-12-33)35-14-19-24(31-37-25(19)16-5-6-16)23-20(27)3-2-4-21(23)28/h2-4,7-8,13,15-16,18H,5-6,9-12,14H2,1H3,(H,29,32)
• InChIKey: GYCDJUCRXJAYHN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

The IUPAC name of [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate (CID 167152076) is [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate.

What is the SMILES notation for [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

The canonical SMILES for [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate is C/N=C(\NOC=O)c1ccc(N2CCC(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1.

What is the InChIKey of [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

The InChIKey is GYCDJUCRXJAYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4/c1-29-26(32-36-15-34)17-7-8-22(30-13-17)33-11-9-18(10-12-33)35-14-19-24(31-37-25(19)16-5-6-16)23-20(27)3-2-4-21(23)28/h2-4,7-8,13,15-16,18H,5-6,9-12,14H2,1H3,(H,29,32).

What are the key properties of [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate?

[[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate has a molecular weight of 544.44 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[C-[6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-3-pyridinyl]-N-methylcarbonimidoyl]amino] formate is sourced from PubChem (CID 167152076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).