N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C26H31N7O3 — CID 137358348

IUPACN-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nn3ncc(C=Cc4ncc(C(C)(C)C)o4)n3)C2)cc1
InChIInChI=1S/C26H31N7O3/c1-5-23(34)29-19-10-8-18(9-11-19)25(35)32-14-6-7-21(17-32)31-33-28-15-20(30-33)12-13-24-27-16-22(36-24)26(2,3)4/h5,8-13,15-16,21,31H,1,6-7,14,17H2,2-4H3,(H,29,34)
InChIKeyMSTNENRYZWXULK-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.71
Rot. Bonds7

About N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 137358348) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID137358348
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC NameN-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCCC(Nn3ncc(C=Cc4ncc(C(C)(C)C)o4)n3)C2)cc1
InChIInChI=1S/C26H31N7O3/c1-5-23(34)29-19-10-8-18(9-11-19)25(35)32-14-6-7-21(17-32)31-33-28-15-20(30-33)12-13-24-27-16-22(36-24)26(2,3)4/h5,8-13,15-16,21,31H,1,6-7,14,17H2,2-4H3,(H,29,34)
InChIKeyMSTNENRYZWXULK-UHFFFAOYSA-N
XLogP3.71
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]-1,3-thiazol-2-amine;N-[4-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 158675494
N-[4-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358229
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247
N-[6-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 137358278
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[4-[(3R)-3-[[5-(cyclohexylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 160860540
N-[4-[3-[[5-(pyrimidin-5-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 137358385
N-[4-[3-[[8-(1H-indol-3-yl)-3-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 175313691
[5-[methyl(oxan-4-yl)amino]-1,3-thiazol-2-yl]-[1-[4-(prop-2-enoylamino)benzoyl]piperidin-3-yl]azanide
CID 163559677

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 137358348) is N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nn3ncc(C=Cc4ncc(C(C)(C)C)o4)n3)C2)cc1.
What is the InChIKey of N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is MSTNENRYZWXULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-5-23(34)29-19-10-8-18(9-11-19)25(35)32-14-6-7-21(17-32)31-33-28-15-20(30-33)12-13-24-27-16-22(36-24)26(2,3)4/h5,8-13,15-16,21,31H,1,6-7,14,17H2,2-4H3,(H,29,34).
What are the key properties of N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 489.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[4-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethenyl]triazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 137358348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).