N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide

C24H24N4O3 — CID 166742228

IUPACN-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccn2cnnc2c1)C1(C(=O)CCCc2ccccc2)CCOCC1
InChIInChI=1S/C24H24N4O3/c1-2-23(30)28(20-11-14-27-18-25-26-22(27)17-20)24(12-15-31-16-13-24)21(29)10-6-9-19-7-4-3-5-8-19/h1,3-5,7-8,11,14,17-18H,6,9-10,12-13,15-16H2
InChIKeyNIMSEJIDGURUDZ-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.84
Rot. Bonds7

About N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide

N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide (PubChem CID 166742228) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide.

Molecular Properties

Compound NameN-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide
PubChem CID166742228
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide
SMILESC#CC(=O)N(c1ccn2cnnc2c1)C1(C(=O)CCCc2ccccc2)CCOCC1
InChIInChI=1S/C24H24N4O3/c1-2-23(30)28(20-11-14-27-18-25-26-22(27)17-20)24(12-15-31-16-13-24)21(29)10-6-9-19-7-4-3-5-8-19/h1,3-5,7-8,11,14,17-18H,6,9-10,12-13,15-16H2
InChIKeyNIMSEJIDGURUDZ-UHFFFAOYSA-N
XLogP2.84
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[(1-methylindol-5-yl)-prop-2-ynoylamino]oxane-4-carboxamide
CID 166635387
1-(4-aminooxan-4-yl)-4-phenylbutan-1-one
CID 116604543
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346
N-benzyl-4-(2,4-dimethoxy-N-prop-2-ynoylanilino)oxane-4-carboxamide
CID 166636363
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658
1-phenyloct-7-yn-4-one
CID 105100787
1-[(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]-4-phenylbutan-1-one
CID 95990967
1-(oxazinan-2-yl)-4-phenylbutan-1-one
CID 113375900
4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 154830946
oxane;3-phenylpropanoic acid
CID 175586375
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
4-[[methyl(3-phenylpropyl)amino]methyl]oxan-4-ol
CID 115746956

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide?
The IUPAC name of N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide (CID 166742228) is N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide.
What is the SMILES notation for N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide?
The canonical SMILES for N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide is C#CC(=O)N(c1ccn2cnnc2c1)C1(C(=O)CCCc2ccccc2)CCOCC1.
What is the InChIKey of N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide?
The InChIKey is NIMSEJIDGURUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-23(30)28(20-11-14-27-18-25-26-22(27)17-20)24(12-15-31-16-13-24)21(29)10-6-9-19-7-4-3-5-8-19/h1,3-5,7-8,11,14,17-18H,6,9-10,12-13,15-16H2.
What are the key properties of N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide?
N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide has a molecular weight of 416.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenylbutanoyl)oxan-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-7-yl)prop-2-ynamide is sourced from PubChem (CID 166742228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).