4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide

C24H29N3O3 — CID 110215462

IUPAC4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
SMILESCc1ccc(C2=NOC(CC3(C(=O)NCCc4ccncc4)CCOCC3)C2)cc1
InChIInChI=1S/C24H29N3O3/c1-18-2-4-20(5-3-18)22-16-21(30-27-22)17-24(9-14-29-15-10-24)23(28)26-13-8-19-6-11-25-12-7-19/h2-7,11-12,21H,8-10,13-17H2,1H3,(H,26,28)
InChIKeyWXWYGXCXYMULOB-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.43
Rot. Bonds7

About 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide

4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide (PubChem CID 110215462) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
PubChem CID110215462
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
SMILESCc1ccc(C2=NOC(CC3(C(=O)NCCc4ccncc4)CCOCC3)C2)cc1
InChIInChI=1S/C24H29N3O3/c1-18-2-4-20(5-3-18)22-16-21(30-27-22)17-24(9-14-29-15-10-24)23(28)26-13-8-19-6-11-25-12-7-19/h2-7,11-12,21H,8-10,13-17H2,1H3,(H,26,28)
InChIKeyWXWYGXCXYMULOB-UHFFFAOYSA-N
XLogP3.43
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
CID 110215352
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 92568520
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601419
N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 46954516
N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
CID 92560557
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 124849123
4-[[3-(4-methoxyphenyl)phenyl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110075872
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide?
The IUPAC name of 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide (CID 110215462) is 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide?
The canonical SMILES for 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide is Cc1ccc(C2=NOC(CC3(C(=O)NCCc4ccncc4)CCOCC3)C2)cc1.
What is the InChIKey of 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide?
The InChIKey is WXWYGXCXYMULOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-18-2-4-20(5-3-18)22-16-21(30-27-22)17-24(9-14-29-15-10-24)23(28)26-13-8-19-6-11-25-12-7-19/h2-7,11-12,21H,8-10,13-17H2,1H3,(H,26,28).
What are the key properties of 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide?
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide is sourced from PubChem (CID 110215462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).