N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

C39H44N4O7 — CID 70120062

About N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 70120062) has the molecular formula C39H44N4O7 and a molecular weight of 680.80 g/mol. Its IUPAC name is N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
• PubChem CID: 70120062
• Molecular Formula: C39H44N4O7
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.32
• IUPAC Name: N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
• SMILES: O=C(NC1(C(=O)N(CCCc2ccccc2)[C@@H](O)c2nc3ccccc3o2)CCCCC1)c1cc2cc(OCCN3CCOCC3)ccc2o1
• InChI: InChI=1S/C39H44N4O7/c44-35(34-27-29-26-30(15-16-32(29)49-34)48-25-22-42-20-23-47-24-21-42)41-39(17-7-2-8-18-39)38(46)43(19-9-12-28-10-3-1-4-11-28)37(45)36-40-31-13-5-6-14-33(31)50-36/h1,3-6,10-11,13-16,26-27,37,45H,2,7-9,12,17-25H2,(H,41,44)/t37-/m0/s1
• InChIKey: HDDRIQCFJJMZSR-QNGWXLTQSA-N
• XLogP: 5.87
• TPSA: 130.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide (CID 70120062) is N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is O=C(NC1(C(=O)N(CCCc2ccccc2)[C@@H](O)c2nc3ccccc3o2)CCCCC1)c1cc2cc(OCCN3CCOCC3)ccc2o1.

What is the InChIKey of N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?

The InChIKey is HDDRIQCFJJMZSR-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H44N4O7/c44-35(34-27-29-26-30(15-16-32(29)49-34)48-25-22-42-20-23-47-24-21-42)41-39(17-7-2-8-18-39)38(46)43(19-9-12-28-10-3-1-4-11-28)37(45)36-40-31-13-5-6-14-33(31)50-36/h1,3-6,10-11,13-16,26-27,37,45H,2,7-9,12,17-25H2,(H,41,44)/t37-/m0/s1.

What are the key properties of N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?

N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 680.80 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]-(3-phenylpropyl)carbamoyl]cyclohexyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 70120062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).