2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole

C25H28FN5O2S2 — CID 168813151

IUPAC2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2nccs2)CCN1CC(C)C
InChIInChI=1S/C25H28FN5O2S2/c1-17(2)15-29-9-10-30(35(32,33)25-27-8-11-34-25)16-24(29)22-13-19-14-28-31(23(19)12-18(22)3)21-6-4-20(26)5-7-21/h4-8,11-14,17,24H,9-10,15-16H2,1-3H3/t24-/m0/s1
InChIKeyWSOYCGSLDMUXRD-DEOSSOPVSA-N
MW513.66 g/mol
LogP4.63
Rot. Bonds6

About 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole

2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole (PubChem CID 168813151) has the molecular formula C25H28FN5O2S2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
PubChem CID168813151
Molecular FormulaC25H28FN5O2S2
Molecular Weight513.66 g/mol
Exact Mass513.17
IUPAC Name2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2nccs2)CCN1CC(C)C
InChIInChI=1S/C25H28FN5O2S2/c1-17(2)15-29-9-10-30(35(32,33)25-27-8-11-34-25)16-24(29)22-13-19-14-28-31(23(19)12-18(22)3)21-6-4-20(26)5-7-21/h4-8,11-14,17,24H,9-10,15-16H2,1-3H3/t24-/m0/s1
InChIKeyWSOYCGSLDMUXRD-DEOSSOPVSA-N
XLogP4.63
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168812920
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813163
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-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazin-2-yl]indazole
CID 168813023
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-3-methyl-1,2-oxazole
CID 168812945
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-pyridin-2-ylsulfinylpiperazin-2-yl]indazole
CID 168961535
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?
The IUPAC name of 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole (CID 168813151) is 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2nccs2)CCN1CC(C)C.
What is the InChIKey of 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?
The InChIKey is WSOYCGSLDMUXRD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28FN5O2S2/c1-17(2)15-29-9-10-30(35(32,33)25-27-8-11-34-25)16-24(29)22-13-19-14-28-31(23(19)12-18(22)3)21-6-4-20(26)5-7-21/h4-8,11-14,17,24H,9-10,15-16H2,1-3H3/t24-/m0/s1.
What are the key properties of 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?
2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole has a molecular weight of 513.66 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 168813151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).