N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide

C31H37N7O5 — CID 70654642

About N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 70654642) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 70654642
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• SMILES: CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1
• InChI: InChI=1S/C31H37N7O5/c1-31(2,3)26-19-28(37-43-26)34-30(40)32-20-21-4-6-22(7-5-21)25-18-27(36-35-25)33-29(39)23-8-10-24(11-9-23)42-17-14-38-12-15-41-16-13-38/h4-11,18-19H,12-17,20H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39)
• InChIKey: GEDYWUPVBNHAFW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 146.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The IUPAC name of N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 70654642) is N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

What is the SMILES notation for N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The canonical SMILES for N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1.

What is the InChIKey of N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The InChIKey is GEDYWUPVBNHAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-31(2,3)26-19-28(37-43-26)34-30(40)32-20-21-4-6-22(7-5-21)25-18-27(36-35-25)33-29(39)23-8-10-24(11-9-23)42-17-14-38-12-15-41-16-13-38/h4-11,18-19H,12-17,20H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39).

What are the key properties of N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 587.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 70654642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).