[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

C19H22N6O2S — CID 134063525

IUPAC[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
SMILESCc1cc(CN2CCN(C(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)on1
InChIInChI=1S/C19H22N6O2S/c1-14-10-17(27-23-14)11-24-6-8-25(9-7-24)18(26)16-4-2-15(3-5-16)12-28-19-20-13-21-22-19/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,21,22)
InChIKeyGDOJIKSXMMELNR-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.35
Rot. Bonds6

About [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone (PubChem CID 134063525) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
PubChem CID134063525
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
SMILESCc1cc(CN2CCN(C(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)on1
InChIInChI=1S/C19H22N6O2S/c1-14-10-17(27-23-14)11-24-6-8-25(9-7-24)18(26)16-4-2-15(3-5-16)12-28-19-20-13-21-22-19/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,21,22)
InChIKeyGDOJIKSXMMELNR-UHFFFAOYSA-N
XLogP2.35
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 134063523
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 24596001
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 51269605
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 46684613
N-propyl-2-[4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazin-1-yl]acetamide
CID 55372574
(3,4-dichlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269599
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 134063596
(3-aminophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119399318
(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
[5-(4-fluorophenyl)furan-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 39979395
(3S)-1-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperidine-3-carboxylic acid
CID 138028577
(3-methoxy-4-prop-2-enoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51278593

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone (CID 134063525) is [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone is Cc1cc(CN2CCN(C(=O)c3ccc(CSc4ncn[nH]4)cc3)CC2)on1.
What is the InChIKey of [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is GDOJIKSXMMELNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-14-10-17(27-23-14)11-24-6-8-25(9-7-24)18(26)16-4-2-15(3-5-16)12-28-19-20-13-21-22-19/h2-5,10,13H,6-9,11-12H2,1H3,(H,20,21,22).
What are the key properties of [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 398.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 134063525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).