3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C21H27N3O3 — CID 91959454

IUPAC3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1ccc(C2(CNC(=O)c3nn4c(c3C)OCCC4)CCOCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-4-6-17(7-5-15)21(8-12-26-13-9-21)14-22-19(25)18-16(2)20-24(23-18)10-3-11-27-20/h4-7H,3,8-14H2,1-2H3,(H,22,25)
InChIKeySNJUTPJDLKRJRP-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.76
Rot. Bonds4

About 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 91959454) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID91959454
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCc1ccc(C2(CNC(=O)c3nn4c(c3C)OCCC4)CCOCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-4-6-17(7-5-15)21(8-12-26-13-9-21)14-22-19(25)18-16(2)20-24(23-18)10-3-11-27-20/h4-7H,3,8-14H2,1-2H3,(H,22,25)
InChIKeySNJUTPJDLKRJRP-UHFFFAOYSA-N
XLogP2.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
CID 46971391
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959510
N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27453065
(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
CID 51585704
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213970
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 60573422
N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-3-oxo-1,2-dihydroindazole-6-carboxamide
CID 166316151
1-(4-methoxyphenyl)-3-[[4-(4-methylphenyl)oxan-4-yl]methyl]urea
CID 75538687
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 60570658
N-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidine-1-carboxamide
CID 113213961
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 91959454) is 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is Cc1ccc(C2(CNC(=O)c3nn4c(c3C)OCCC4)CCOCC2)cc1.
What is the InChIKey of 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is SNJUTPJDLKRJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-4-6-17(7-5-15)21(8-12-26-13-9-21)14-22-19(25)18-16(2)20-24(23-18)10-3-11-27-20/h4-7H,3,8-14H2,1-2H3,(H,22,25).
What are the key properties of 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 91959454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).