(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C24H20ClN3O2 — CID 6045400

IUPAC(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1
InChIInChI=1S/C24H20ClN3O2/c1-15(2)17-8-5-16(6-9-17)7-12-22(29)27-18-10-11-20(25)19(14-18)24-28-23-21(30-24)4-3-13-26-23/h3-15H,1-2H3,(H,27,29)/b12-7+
InChIKeyVZTKXKCRGJDJID-KPKJPENVSA-N
MW417.90 g/mol
LogP6.32
Rot. Bonds5

About (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 6045400) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID6045400
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1
InChIInChI=1S/C24H20ClN3O2/c1-15(2)17-8-5-16(6-9-17)7-12-22(29)27-18-10-11-20(25)19(14-18)24-28-23-21(30-24)4-3-13-26-23/h3-15H,1-2H3,(H,27,29)/b12-7+
InChIKeyVZTKXKCRGJDJID-KPKJPENVSA-N
XLogP6.32
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4567482
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3601159
N-[3-chloro-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamide
CID 17219378
3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
(E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]prop-2-enamide
CID 17052743
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-fluorobenzamide
CID 15998206
N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4689219
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-methoxyphenoxy)acetamide
CID 3161491
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6255396
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 4008641
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 25239444
(E)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6061634

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 6045400) is (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1.
What is the InChIKey of (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is VZTKXKCRGJDJID-KPKJPENVSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-15(2)17-8-5-16(6-9-17)7-12-22(29)27-18-10-11-20(25)19(14-18)24-28-23-21(30-24)4-3-13-26-23/h3-15H,1-2H3,(H,27,29)/b12-7+.
What are the key properties of (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 417.90 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 6045400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).