5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

C19H19BrN4O3 — CID 51122887

IUPAC5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1
InChIInChI=1S/C19H19BrN4O3/c1-11-8-13(16(25)14(20)9-11)18(26)23-4-6-24(7-5-23)19-15(10-21)22-17(27-19)12-2-3-12/h8-9,12,25H,2-7H2,1H3
InChIKeyHWOYRTVSVJBYJH-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.16
Rot. Bonds3

About 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile

5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (PubChem CID 51122887) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
PubChem CID51122887
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1
InChIInChI=1S/C19H19BrN4O3/c1-11-8-13(16(25)14(20)9-11)18(26)23-4-6-24(7-5-23)19-15(10-21)22-17(27-19)12-2-3-12/h8-9,12,25H,2-7H2,1H3
InChIKeyHWOYRTVSVJBYJH-UHFFFAOYSA-N
XLogP3.16
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-chloro-1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
CID 56812154
2-cyclopropyl-5-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 56816486
2-cyclopropyl-5-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51078539
1-[4-[4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)piperazine-1-carbonyl]phenyl]-3-phenylurea
CID 46417195
4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)-N-[(2-methylcyclopropyl)methyl]piperazine-1-carboxamide
CID 53497917
2-cyclopropyl-5-[4-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 94143722
2-cyclopropyl-5-[4-(2-naphthalen-2-yloxyacetyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 46416951
5-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile
CID 46410720
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 60550689
N-[1-[4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)piperazin-1-yl]-1-oxopropan-2-yl]furan-3-carboxamide
CID 47055418
(3-bromo-2-hydroxy-5-methylphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55940834
2-[4-(4-cyano-2-cyclopropyl-1,3-oxazol-5-yl)piperazin-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 51726905

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile (CID 51122887) is 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is Cc1cc(Br)c(O)c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1.
What is the InChIKey of 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
The InChIKey is HWOYRTVSVJBYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-11-8-13(16(25)14(20)9-11)18(26)23-4-6-24(7-5-23)19-15(10-21)22-17(27-19)12-2-3-12/h8-9,12,25H,2-7H2,1H3.
What are the key properties of 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile?
5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile has a molecular weight of 431.29 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-2-cyclopropyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51122887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).