N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C17H16N4O2 — CID 2210713

IUPACN,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H16N4O2/c1-13-15(16(20-23-13)14-7-3-2-4-8-14)17(22)21(11-5-9-18)12-6-10-19/h2-4,7-8H,5-6,11-12H2,1H3
InChIKeyTYOQQRBIRKTJLT-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.92
Rot. Bonds6

About N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 2210713) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID2210713
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N(CCC#N)CCC#N
InChIInChI=1S/C17H16N4O2/c1-13-15(16(20-23-13)14-7-3-2-4-8-14)17(22)21(11-5-9-18)12-6-10-19/h2-4,7-8H,5-6,11-12H2,1H3
InChIKeyTYOQQRBIRKTJLT-UHFFFAOYSA-N
XLogP2.92
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N,N-bis(2-cyanoethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803491
5-methyl-3-phenyl-N,N-bis(prop-2-enyl)-1,2-oxazole-4-carboxamide
CID 807635
N-benzyl-N-(2-hydroxyethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 78795967
N-butyl-5-methyl-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 17256808
5-methyl-3-phenyl-N,N-di(propan-2-yl)-1,2-oxazole-4-carboxamide
CID 4525526
N-[(4-cyanophenyl)methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 39858071
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 78801211
N,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 4807520
(2-cyanophenyl)methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2629944
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-pyrrol-1-ylmethanone
CID 2803917
tert-butyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 10753766
N,5-dimethyl-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-carboxamide
CID 31619587

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 2210713) is N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N(CCC#N)CCC#N.
What is the InChIKey of N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is TYOQQRBIRKTJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-13-15(16(20-23-13)14-7-3-2-4-8-14)17(22)21(11-5-9-18)12-6-10-19/h2-4,7-8H,5-6,11-12H2,1H3.
What are the key properties of N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2210713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).