N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H16Cl2N2O3 — CID 30822991

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H16Cl2N2O3/c1-11(17-10-13-6-3-4-9-16(13)27-17)24-21(26)18-12(2)28-25-20(18)19-14(22)7-5-8-15(19)23/h3-11H,1-2H3,(H,24,26)/t11-/m0/s1
InChIKeyZGVZELMENISNLQ-NSHDSACASA-N
MW415.28 g/mol
LogP6.19
Rot. Bonds4

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 30822991) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID30822991
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C21H16Cl2N2O3/c1-11(17-10-13-6-3-4-9-16(13)27-17)24-21(26)18-12(2)28-25-20(18)19-14(22)7-5-8-15(19)23/h3-11H,1-2H3,(H,24,26)/t11-/m0/s1
InChIKeyZGVZELMENISNLQ-NSHDSACASA-N
XLogP6.19
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 714929
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CID 2886297
3-(2,6-dichlorophenyl)-N-heptan-2-yl-5-methyl-1,2-oxazole-4-carboxamide
CID 4618388
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26207097
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366962
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 9366960
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 40770457
1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
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3-(2,6-dichlorophenyl)-5-methyl-N-(3-methylbutyl)-1,2-oxazole-4-carboxamide
CID 718172
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-1,2-oxazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 30822991) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ZGVZELMENISNLQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-11(17-10-13-6-3-4-9-16(13)27-17)24-21(26)18-12(2)28-25-20(18)19-14(22)7-5-8-15(19)23/h3-11H,1-2H3,(H,24,26)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 415.28 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 30822991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).