2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one

C35H41N5O3 — CID 59144219

About 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one

2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one (PubChem CID 59144219) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
• PubChem CID: 59144219
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
• SMILES: Cc1cc(Nc2nc3cccc(-c4ccc(C(C)(C)C(=O)N5CCOCC5)cc4)c3o2)ccc1N1CCN(C2CC2)CC1
• InChI: InChI=1S/C35H41N5O3/c1-24-23-27(11-14-31(24)39-17-15-38(16-18-39)28-12-13-28)36-34-37-30-6-4-5-29(32(30)43-34)25-7-9-26(10-8-25)35(2,3)33(41)40-19-21-42-22-20-40/h4-11,14,23,28H,12-13,15-22H2,1-3H3,(H,36,37)
• InChIKey: DUHXZLNOTMJPAF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 74.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one?

The IUPAC name of 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one (CID 59144219) is 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one.

What is the SMILES notation for 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one?

The canonical SMILES for 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one is Cc1cc(Nc2nc3cccc(-c4ccc(C(C)(C)C(=O)N5CCOCC5)cc4)c3o2)ccc1N1CCN(C2CC2)CC1.

What is the InChIKey of 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one?

The InChIKey is DUHXZLNOTMJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-24-23-27(11-14-31(24)39-17-15-38(16-18-39)28-12-13-28)36-34-37-30-6-4-5-29(32(30)43-34)25-7-9-26(10-8-25)35(2,3)33(41)40-19-21-42-22-20-40/h4-11,14,23,28H,12-13,15-22H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one?

2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 579.75 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 59144219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).