4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide

C22H16N4O5S — CID 39072716

IUPAC4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1
InChIInChI=1S/C22H16N4O5S/c27-18(6-3-9-26-19(28)13-4-1-2-5-14(13)20(26)29)25-21-23-16(11-32-21)12-7-8-17-15(10-12)24-22(30)31-17/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,24,30)(H,23,25,27)
InChIKeyXBKJDPWRRGSTCK-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.26
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide

4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 39072716) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID39072716
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1
InChIInChI=1S/C22H16N4O5S/c27-18(6-3-9-26-19(28)13-4-1-2-5-14(13)20(26)29)25-21-23-16(11-32-21)12-7-8-17-15(10-12)24-22(30)31-17/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,24,30)(H,23,25,27)
InChIKeyXBKJDPWRRGSTCK-UHFFFAOYSA-N
XLogP3.26
TPSA125.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 39072452
4-(1,3-dioxoisoindol-2-yl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 38466657
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791353
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 39072446
2-bromo-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39072513
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791355
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19197319
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 35721990
1-(4-chlorophenyl)-3-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]urea
CID 39072617
3-(1,3-dioxoisoindol-2-yl)-N-[4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995483
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 39072803
4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108751433

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide (CID 39072716) is 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is XBKJDPWRRGSTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c27-18(6-3-9-26-19(28)13-4-1-2-5-14(13)20(26)29)25-21-23-16(11-32-21)12-7-8-17-15(10-12)24-22(30)31-17/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,24,30)(H,23,25,27).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide?
4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 448.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 39072716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).