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

C28H31N7O5 — CID 70654560

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

N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 70654560) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[5-[4-[[(5-methyl-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-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 70654560
• Molecular Formula: C28H31N7O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• SMILES: Cc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1
• InChI: InChI=1S/C28H31N7O5/c1-19-16-26(34-40-19)31-28(37)29-18-20-2-4-21(5-3-20)24-17-25(33-32-24)30-27(36)22-6-8-23(9-7-22)39-15-12-35-10-13-38-14-11-35/h2-9,16-17H,10-15,18H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36)
• InChIKey: CFAFNJMZGKVKNN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 146.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[(5-methyl-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-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 70654560) is N-[5-[4-[[(5-methyl-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-methyl-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-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is Cc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)n[nH]3)cc2)no1.

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

The InChIKey is CFAFNJMZGKVKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-19-16-26(34-40-19)31-28(37)29-18-20-2-4-21(5-3-20)24-17-25(33-32-24)30-27(36)22-6-8-23(9-7-22)39-15-12-35-10-13-38-14-11-35/h2-9,16-17H,10-15,18H2,1H3,(H2,29,31,34,37)(H2,30,32,33,36).

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

N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 545.60 g/mol, XLogP of 3.66, 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-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 70654560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).