2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide

C28H28ClN3O4 — CID 46941288

IUPAC2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
SMILESCN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28ClN3O4/c1-30(27(33)19-32-24-17-23(29)11-12-26(24)36-28(32)34)25(18-31-13-15-35-16-14-31)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,17,25H,13-16,18-19H2,1H3
InChIKeyAHYKASUYQZRBQP-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.45
Rot. Bonds7

About 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 46941288) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
PubChem CID46941288
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
SMILESCN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28ClN3O4/c1-30(27(33)19-32-24-17-23(29)11-12-26(24)36-28(32)34)25(18-31-13-15-35-16-14-31)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,17,25H,13-16,18-19H2,1H3
InChIKeyAHYKASUYQZRBQP-UHFFFAOYSA-N
XLogP4.45
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
CID 57488914
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1R)-1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488834
2-(5-methoxy-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 57488842
2-(5-methoxy-6-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46941027
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46940931
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
CID 57488918
2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 57488924
2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46847713
N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57489027
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 8986652
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57488840
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide
CID 59809684

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide (CID 46941288) is 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide is CN(C(=O)Cn1c(=O)oc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is AHYKASUYQZRBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-30(27(33)19-32-24-17-23(29)11-12-26(24)36-28(32)34)25(18-31-13-15-35-16-14-31)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,17,25H,13-16,18-19H2,1H3.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 506.00 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 46941288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).