3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H18BrN5O2S — CID 19495749

IUPAC3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1ncc(-c2csc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)n2)c1C
InChIInChI=1S/C19H18BrN5O2S/c1-3-25-11(2)14(9-21-25)16-10-28-19(22-16)23-18(26)17-8-15(24-27-17)12-5-4-6-13(20)7-12/h4-7,9-10,17H,3,8H2,1-2H3,(H,22,23,26)
InChIKeyIHNYLGYTLMUYJO-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.23
Rot. Bonds5

About 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19495749) has the molecular formula C19H18BrN5O2S and a molecular weight of 460.36 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19495749
Molecular FormulaC19H18BrN5O2S
Molecular Weight460.36 g/mol
Exact Mass459.04
IUPAC Name3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCCn1ncc(-c2csc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)n2)c1C
InChIInChI=1S/C19H18BrN5O2S/c1-3-25-11(2)14(9-21-25)16-10-28-19(22-16)23-18(26)17-8-15(24-27-17)12-5-4-6-13(20)7-12/h4-7,9-10,17H,3,8H2,1-2H3,(H,22,23,26)
InChIKeyIHNYLGYTLMUYJO-UHFFFAOYSA-N
XLogP4.23
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493807
3-(3-fluorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071660
(5S)-3-(3-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51940815
(5S)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93242422
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
(5R)-3-(3-bromophenyl)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 28873932
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493900
N-(1,3-benzodioxol-5-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3237410
N-benzyl-3-(1-ethyl-5-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3241275

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19495749) is 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CCn1ncc(-c2csc(NC(=O)C3CC(c4cccc(Br)c4)=NO3)n2)c1C.
What is the InChIKey of 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IHNYLGYTLMUYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2S/c1-3-25-11(2)14(9-21-25)16-10-28-19(22-16)23-18(26)17-8-15(24-27-17)12-5-4-6-13(20)7-12/h4-7,9-10,17H,3,8H2,1-2H3,(H,22,23,26).
What are the key properties of 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 460.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[4-(1-ethyl-5-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19495749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).