[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone

C16H18N6O2S — CID 110384861

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nn4c(C)nnc4s3)CC2)cc1
InChIInChI=1S/C16H18N6O2S/c1-11-17-18-16-22(11)19-14(25-16)15(23)21-9-7-20(8-10-21)12-3-5-13(24-2)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyBFHPXHRBHXPUKF-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.47
Rot. Bonds3

About [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone (PubChem CID 110384861) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
PubChem CID110384861
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
SMILESCOc1ccc(N2CCN(C(=O)c3nn4c(C)nnc4s3)CC2)cc1
InChIInChI=1S/C16H18N6O2S/c1-11-17-18-16-22(11)19-14(25-16)15(23)21-9-7-20(8-10-21)12-3-5-13(24-2)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyBFHPXHRBHXPUKF-UHFFFAOYSA-N
XLogP1.47
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone (CID 110384861) is [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone is COc1ccc(N2CCN(C(=O)c3nn4c(C)nnc4s3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone?
The InChIKey is BFHPXHRBHXPUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-11-17-18-16-22(11)19-14(25-16)15(23)21-9-7-20(8-10-21)12-3-5-13(24-2)6-4-12/h3-6H,7-10H2,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone has a molecular weight of 358.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone is sourced from PubChem (CID 110384861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).