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

C23H30N4O3 — CID 46954516

IUPACN-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
SMILESCc1ccccc1C1=NOC(CC2(C(=O)NCCCn3ccnc3)CCOCC2)C1
InChIInChI=1S/C23H30N4O3/c1-18-5-2-3-6-20(18)21-15-19(30-26-21)16-23(7-13-29-14-8-23)22(28)25-9-4-11-27-12-10-24-17-27/h2-3,5-6,10,12,17,19H,4,7-9,11,13-16H2,1H3,(H,25,28)
InChIKeyHATZNPZWPDWHFH-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.08
Rot. Bonds8

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

N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide (PubChem CID 46954516) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
PubChem CID46954516
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
SMILESCc1ccccc1C1=NOC(CC2(C(=O)NCCCn3ccnc3)CCOCC2)C1
InChIInChI=1S/C23H30N4O3/c1-18-5-2-3-6-20(18)21-15-19(30-26-21)16-23(7-13-29-14-8-23)22(28)25-9-4-11-27-12-10-24-17-27/h2-3,5-6,10,12,17,19H,4,7-9,11,13-16H2,1H3,(H,25,28)
InChIKeyHATZNPZWPDWHFH-UHFFFAOYSA-N
XLogP3.08
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 110215427
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 95849508
N-(3-imidazol-1-ylpropyl)-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 51328577
(3S)-1-acetyl-N-[(2S)-1-(dimethylamino)propan-2-yl]-3-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxamide
CID 95799865
1-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-N-(3-imidazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 90503433
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
(3R)-3-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585081
N-(3-imidazol-1-ylpropyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 3505589
4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440421

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide (CID 46954516) is N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide is Cc1ccccc1C1=NOC(CC2(C(=O)NCCCn3ccnc3)CCOCC2)C1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
The InChIKey is HATZNPZWPDWHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-18-5-2-3-6-20(18)21-15-19(30-26-21)16-23(7-13-29-14-8-23)22(28)25-9-4-11-27-12-10-24-17-27/h2-3,5-6,10,12,17,19H,4,7-9,11,13-16H2,1H3,(H,25,28).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide?
N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 46954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).