(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide

C21H13Cl2N3O2 — CID 2275096

IUPAC(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C21H13Cl2N3O2/c22-15-5-3-13(17(23)10-15)4-8-20(27)25-16-6-7-19-18(11-16)26-21(28-19)14-2-1-9-24-12-14/h1-12H,(H,25,27)/b8-4+
InChIKeyOBDACRRWADHIQK-XBXARRHUSA-N
MW410.26 g/mol
LogP5.85
Rot. Bonds4

About (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 2275096) has the molecular formula C21H13Cl2N3O2 and a molecular weight of 410.26 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID2275096
Molecular FormulaC21H13Cl2N3O2
Molecular Weight410.26 g/mol
Exact Mass409.04
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C21H13Cl2N3O2/c22-15-5-3-13(17(23)10-15)4-8-20(27)25-16-6-7-19-18(11-16)26-21(28-19)14-2-1-9-24-12-14/h1-12H,(H,25,27)/b8-4+
InChIKeyOBDACRRWADHIQK-XBXARRHUSA-N
XLogP5.85
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.85
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

3-(4-propan-2-ylphenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 3990028
(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17117145
3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3312765
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6153578
(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 27235888
(E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17115140
4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5010027
(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17313285
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 23101453
N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-(furan-2-yl)prop-2-enamide
CID 1109862

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide (CID 2275096) is (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccnc3)nc2c1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is OBDACRRWADHIQK-XBXARRHUSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2/c22-15-5-3-13(17(23)10-15)4-8-20(27)25-16-6-7-19-18(11-16)26-21(28-19)14-2-1-9-24-12-14/h1-12H,(H,25,27)/b8-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 410.26 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 2275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).