N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide

C26H29N5O5 — CID 645903

IUPACN-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccnc2)no1
InChIInChI=1S/C26H29N5O5/c1-18-15-22(30-36-18)29-23(32)11-12-24(33)31(20-8-3-2-4-9-20)25(19-7-5-13-27-16-19)26(34)28-17-21-10-6-14-35-21/h2-5,7-9,13,15-16,21,25H,6,10-12,14,17H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyXOSJSICJQPNIPW-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.17
Rot. Bonds10

About N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide

N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide (PubChem CID 645903) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide
PubChem CID645903
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccnc2)no1
InChIInChI=1S/C26H29N5O5/c1-18-15-22(30-36-18)29-23(32)11-12-24(33)31(20-8-3-2-4-9-20)25(19-7-5-13-27-16-19)26(34)28-17-21-10-6-14-35-21/h2-5,7-9,13,15-16,21,25H,6,10-12,14,17H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyXOSJSICJQPNIPW-UHFFFAOYSA-N
XLogP3.17
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(Cyclopentylcarbamoyl-pyridin-4-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-p-tolyl-succinamide
CID 645638
N-(3-Acetyl-phenyl)-N'-(5-methyl-isoxazol-3-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 648712
N'-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylbutanediamide
CID 655623
N-(Cyclopentylcarbamoyl-pyridin-3-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 3210754
LON-WEI-babf2c61-10
CID 154856958
LON-WEI-babf2c61-14
CID 156907153
N-[Cyclopentylcarbamoyl-(2-fluoro-phenyl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-N-pyridin-3-yl-succinamide
CID 653454
N-(5-Methyl-isoxazol-3-yl)-N'-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-N'-p-tolyl-succinamide
CID 3210824
N-(Cyclopentylcarbamoyl-pyridin-3-yl-methyl)-N-(3-methyl-butyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 644716
N-(Cyclopentylcarbamoyl-pyridin-4-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-m-tolyl-succinamide
CID 646080
N-(Cyclopentylcarbamoyl-pyridin-4-yl-methyl)-N-(4-fluoro-phenyl)-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 648902
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-pyridin-3-yl-succinamide
CID 652444

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide (CID 645903) is N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide is Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NCC2CCCO2)c2cccnc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide?
The InChIKey is XOSJSICJQPNIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-18-15-22(30-36-18)29-23(32)11-12-24(33)31(20-8-3-2-4-9-20)25(19-7-5-13-27-16-19)26(34)28-17-21-10-6-14-35-21/h2-5,7-9,13,15-16,21,25H,6,10-12,14,17H2,1H3,(H,28,34)(H,29,30,32).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide?
N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide has a molecular weight of 491.55 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-oxo-2-(oxolan-2-ylmethylamino)-1-pyridin-3-ylethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 645903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).