N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride

C14H16Cl2FN3O2 — CID 120506272

IUPACN-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C)CN.Cl
InChIInChI=1S/C14H15ClFN3O2.ClH/c1-7(6-17)18-14(20)11-8(2)21-19-13(11)12-9(15)4-3-5-10(12)16;/h3-5,7H,6,17H2,1-2H3,(H,18,20);1H/t7-;/m0./s1
InChIKeyYTAOQFQTXLUOCE-FJXQXJEOSA-N
MW348.21 g/mol
LogP2.94
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride (PubChem CID 120506272) has the molecular formula C14H16Cl2FN3O2 and a molecular weight of 348.21 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
PubChem CID120506272
Molecular FormulaC14H16Cl2FN3O2
Molecular Weight348.21 g/mol
Exact Mass347.06
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C)CN.Cl
InChIInChI=1S/C14H15ClFN3O2.ClH/c1-7(6-17)18-14(20)11-8(2)21-19-13(11)12-9(15)4-3-5-10(12)16;/h3-5,7H,6,17H2,1-2H3,(H,18,20);1H/t7-;/m0./s1
InChIKeyYTAOQFQTXLUOCE-FJXQXJEOSA-N
XLogP2.94
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2-methylpropyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119996847
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CID 714929
3-(2,6-dichlorophenyl)-5-methyl-N-pentan-2-yl-1,2-oxazole-4-carboxamide
CID 2886297
N-[(2S)-1-aminopropan-2-yl]-2-chloro-6-fluorobenzamide;hydrochloride
CID 120508040
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-1,2-oxazole-4-carboxamide
CID 9227682
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
3-(2,6-dichlorophenyl)-N-heptan-2-yl-5-methyl-1,2-oxazole-4-carboxamide
CID 4618388
N-(2-acetamidoethyl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 35052691
3-(2-chloro-6-fluorophenyl)-5-methyl-N-prop-2-ynyl-1,2-oxazole-4-carboxamide
CID 5122625
[2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2-phenylethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5185075
N-(1-aminohexan-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119665884
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride (CID 120506272) is N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H](C)CN.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride?
The InChIKey is YTAOQFQTXLUOCE-FJXQXJEOSA-N. The full InChI is InChI=1S/C14H15ClFN3O2.ClH/c1-7(6-17)18-14(20)11-8(2)21-19-13(11)12-9(15)4-3-5-10(12)16;/h3-5,7H,6,17H2,1-2H3,(H,18,20);1H/t7-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride has a molecular weight of 348.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120506272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).