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

C26H24N4O5 — CID 54858269

IUPACN-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc2oc(Cc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1
InChIInChI=1S/C26H24N4O5/c1-17-2-9-24-21(14-17)28-25(35-24)15-18-3-6-20(7-4-18)27-26(31)19-5-8-22(23(16-19)30(32)33)29-10-12-34-13-11-29/h2-9,14,16H,10-13,15H2,1H3,(H,27,31)
InChIKeyKVLJFKASXGMPAO-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.72
Rot. Bonds6

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

N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 54858269) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID54858269
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC NameN-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1ccc2oc(Cc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1
InChIInChI=1S/C26H24N4O5/c1-17-2-9-24-21(14-17)28-25(35-24)15-18-3-6-20(7-4-18)27-26(31)19-5-8-22(23(16-19)30(32)33)29-10-12-34-13-11-29/h2-9,14,16H,10-13,15H2,1H3,(H,27,31)
InChIKeyKVLJFKASXGMPAO-UHFFFAOYSA-N
XLogP4.72
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-yl-3-nitro-N-[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858283
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 54858328
N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110888
N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110870
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110651
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117211
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-ethyl-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857949
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17318863
N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 54858329
N-[2-(2-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117215
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 54858269) is N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1ccc2oc(Cc3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nc2c1.
What is the InChIKey of N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is KVLJFKASXGMPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-17-2-9-24-21(14-17)28-25(35-24)15-18-3-6-20(7-4-18)27-26(31)19-5-8-22(23(16-19)30(32)33)29-10-12-34-13-11-29/h2-9,14,16H,10-13,15H2,1H3,(H,27,31).
What are the key properties of N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 472.50 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 54858269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).