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

C31H37N7O5 — CID 73354960

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

N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 73354960) 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]-3-methylphenyl]-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]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 73354960
• 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]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• SMILES: Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
• InChI: InChI=1S/C31H37N7O5/c1-20-17-22(7-10-24(20)32-30(40)34-28-19-26(43-37-28)31(2,3)4)25-18-27(36-35-25)33-29(39)21-5-8-23(9-6-21)42-16-13-38-11-14-41-15-12-38/h5-10,17-19H,11-16H2,1-4H3,(H2,32,34,37,40)(H2,33,35,36,39)
• InChIKey: TXWGCUMZODJNKF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 146.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.28
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]-3-methylphenyl]-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]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 73354960) is N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-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]-3-methylphenyl]-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]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)n[nH]2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1.

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

The InChIKey is TXWGCUMZODJNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-20-17-22(7-10-24(20)32-30(40)34-28-19-26(43-37-28)31(2,3)4)25-18-27(36-35-25)33-29(39)21-5-8-23(9-6-21)42-16-13-38-11-14-41-15-12-38/h5-10,17-19H,11-16H2,1-4H3,(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]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 587.68 g/mol, XLogP of 5.28, 9 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]-3-methylphenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 73354960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).