N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

C25H21ClN4O5 — CID 15991488

IUPACN-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C25H21ClN4O5/c1-15-2-3-16(25-28-21-13-17(26)4-7-23(21)35-25)12-20(15)27-24(31)19-14-18(30(32)33)5-6-22(19)29-8-10-34-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,31)
InChIKeyDOYQHRRMYMSHDY-UHFFFAOYSA-N
MW492.92 g/mol
LogP5.45
Rot. Bonds5

About N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 15991488) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID15991488
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC NameN-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C25H21ClN4O5/c1-15-2-3-16(25-28-21-13-17(26)4-7-23(21)35-25)12-20(15)27-24(31)19-14-18(30(32)33)5-6-22(19)29-8-10-34-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,31)
InChIKeyDOYQHRRMYMSHDY-UHFFFAOYSA-N
XLogP5.45
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 15991488) is N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is DOYQHRRMYMSHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-15-2-3-16(25-28-21-13-17(26)4-7-23(21)35-25)12-20(15)27-24(31)19-14-18(30(32)33)5-6-22(19)29-8-10-34-11-9-29/h2-7,12-14H,8-11H2,1H3,(H,27,31).
What are the key properties of N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 492.92 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 15991488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).