N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide

C21H21N5O2 — CID 46885720

IUPACN-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCc1ccc(Cn2cc(CNC(=O)C3COC(c4ccccc4)=N3)nn2)cc1
InChIInChI=1S/C21H21N5O2/c1-15-7-9-16(10-8-15)12-26-13-18(24-25-26)11-22-20(27)19-14-28-21(23-19)17-5-3-2-4-6-17/h2-10,13,19H,11-12,14H2,1H3,(H,22,27)
InChIKeyDAZKYTGPCSHKAY-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.10
Rot. Bonds6

About N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide

N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 46885720) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID46885720
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCc1ccc(Cn2cc(CNC(=O)C3COC(c4ccccc4)=N3)nn2)cc1
InChIInChI=1S/C21H21N5O2/c1-15-7-9-16(10-8-15)12-26-13-18(24-25-26)11-22-20(27)19-14-28-21(23-19)17-5-3-2-4-6-17/h2-10,13,19H,11-12,14H2,1H3,(H,22,27)
InChIKeyDAZKYTGPCSHKAY-UHFFFAOYSA-N
XLogP2.10
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885764
2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885765
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885820
3-[(1-Benzyltriazol-4-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazol-2-one
CID 155547405
2-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885762
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885763
(2R)-2-acetamido-N-benzyl-3-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]propanamide
CID 44543286
N-[(1-benzyltriazol-4-yl)methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885719
Benzyl 2-[4-[(1-benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]acetate
CID 71720376
Benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate
CID 122193647
(4R,7S)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649805
(4R,7R)-4-methyl-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649806

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 46885720) is N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide is Cc1ccc(Cn2cc(CNC(=O)C3COC(c4ccccc4)=N3)nn2)cc1.
What is the InChIKey of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is DAZKYTGPCSHKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-15-7-9-16(10-8-15)12-26-13-18(24-25-26)11-22-20(27)19-14-28-21(23-19)17-5-3-2-4-6-17/h2-10,13,19H,11-12,14H2,1H3,(H,22,27).
What are the key properties of N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46885720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).