5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole

C26H27FN4S — CID 168961526

IUPAC5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCSN1CCN(Cc2ccccc2)C(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C26H27FN4S/c1-19-14-25-21(16-28-31(25)23-10-8-22(27)9-11-23)15-24(19)26-18-30(32-2)13-12-29(26)17-20-6-4-3-5-7-20/h3-11,14-16,26H,12-13,17-18H2,1-2H3
InChIKeyHRJPTUZQNMORET-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.61
Rot. Bonds5

About 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole

5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961526) has the molecular formula C26H27FN4S and a molecular weight of 446.60 g/mol. Its IUPAC name is 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168961526
Molecular FormulaC26H27FN4S
Molecular Weight446.60 g/mol
Exact Mass446.19
IUPAC Name5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCSN1CCN(Cc2ccccc2)C(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1
InChIInChI=1S/C26H27FN4S/c1-19-14-25-21(16-28-31(25)23-10-8-22(27)9-11-23)15-24(19)26-18-30(32-2)13-12-29(26)17-20-6-4-3-5-7-20/h3-11,14-16,26H,12-13,17-18H2,1-2H3
InChIKeyHRJPTUZQNMORET-UHFFFAOYSA-N
XLogP5.61
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
5-[1-ethyl-4-(2-methyltriazol-4-yl)sulfanylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961481
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfanyl-1-(oxetan-3-ylmethyl)piperazin-2-yl]indazole
CID 168961443
5-[4-(1-ethylpyrazol-4-yl)sulfanyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961432
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-pyridin-2-ylsulfinylpiperazin-2-yl]indazole
CID 168961535
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-(2-methylpropylsulfonyl)piperazin-2-yl]indazole
CID 168812766
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-propylpiperazin-2-yl]indazole
CID 168961592
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N,N-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-sulfonamide
CID 168812762
1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfinyl-1-phenylpiperazin-2-yl]indazole
CID 168961456

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole (CID 168961526) is 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole is CSN1CCN(Cc2ccccc2)C(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)C1.
What is the InChIKey of 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is HRJPTUZQNMORET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4S/c1-19-14-25-21(16-28-31(25)23-10-8-22(27)9-11-23)15-24(19)26-18-30(32-2)13-12-29(26)17-20-6-4-3-5-7-20/h3-11,14-16,26H,12-13,17-18H2,1-2H3.
What are the key properties of 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole?
5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 446.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).