N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide

C26H26FN5O3 — CID 156907153

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1
InChIInChI=1S/C26H26FN5O3/c1-5-23(33)32(22-13-21(35-31-22)26(2,3)4)24(19-11-18(14-28)15-29-16-19)25(34)30-10-9-17-7-6-8-20(27)12-17/h5-8,11-13,15-16,24H,1,9-10H2,2-4H3,(H,30,34)
InChIKeyJAKBSRIOBQUWTD-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.00
Rot. Bonds8

About N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 156907153) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
PubChem CID156907153
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1
InChIInChI=1S/C26H26FN5O3/c1-5-23(33)32(22-13-21(35-31-22)26(2,3)4)24(19-11-18(14-28)15-29-16-19)25(34)30-10-9-17-7-6-8-20(27)12-17/h5-8,11-13,15-16,24H,1,9-10H2,2-4H3,(H,30,34)
InChIKeyJAKBSRIOBQUWTD-UHFFFAOYSA-N
XLogP4.00
TPSA112.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-2-carboxamide
CID 46861579
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]azetidine-2-carboxamide
CID 49847679
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-methylpyridine-2-carboxamide
CID 60055686
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-methylpyridine-2-carboxamide
CID 71461137
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
CID 25269919
N-(5-tert-butyl-1,2-oxazol-3-yl)-4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
CID 25270246
LON-WEI-babf2c61-11
CID 154856959
ALP-POS-95f71980-21
CID 156906396
N-(Cyclopentylcarbamoyl-pyridin-4-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-p-tolyl-succinamide
CID 645638
N-(5-Methyl-isoxazol-3-yl)-N'-phenyl-N'-{pyridin-3-yl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 645903
N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide
CID 655623
N-[tert-Butylcarbamoyl-(2-chloro-phenyl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-N-pyridin-3-ylmethyl-succinamide
CID 3153635

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide (CID 156907153) is N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is JAKBSRIOBQUWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-5-23(33)32(22-13-21(35-31-22)26(2,3)4)24(19-11-18(14-28)15-29-16-19)25(34)30-10-9-17-7-6-8-20(27)12-17/h5-8,11-13,15-16,24H,1,9-10H2,2-4H3,(H,30,34).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 475.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[1-(5-cyano-3-pyridinyl)-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 156907153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).