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

C26H30FN5O2S2 — CID 168813163

IUPAC5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCc1ncc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)s1
InChIInChI=1S/C26H30FN5O2S2/c1-17(2)15-30-9-10-31(36(33,34)26-14-28-19(4)35-26)16-25(30)23-12-20-13-29-32(24(20)11-18(23)3)22-7-5-21(27)6-8-22/h5-8,11-14,17,25H,9-10,15-16H2,1-4H3/t25-/m0/s1
InChIKeyDCCMBWLRTMVBAE-VWLOTQADSA-N
MW527.69 g/mol
LogP4.94
Rot. Bonds6

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

5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (PubChem CID 168813163) has the molecular formula C26H30FN5O2S2 and a molecular weight of 527.69 g/mol. Its IUPAC name is 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
PubChem CID168813163
Molecular FormulaC26H30FN5O2S2
Molecular Weight527.69 g/mol
Exact Mass527.18
IUPAC Name5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCc1ncc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)s1
InChIInChI=1S/C26H30FN5O2S2/c1-17(2)15-30-9-10-31(36(33,34)26-14-28-19(4)35-26)16-25(30)23-12-20-13-29-32(24(20)11-18(23)3)22-7-5-21(27)6-8-22/h5-8,11-14,17,25H,9-10,15-16H2,1-4H3/t25-/m0/s1
InChIKeyDCCMBWLRTMVBAE-VWLOTQADSA-N
XLogP4.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168812920
2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813151
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-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
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
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813264
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The IUPAC name of 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (CID 168813163) is 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.
What is the SMILES notation for 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The canonical SMILES for 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is Cc1ncc(S(=O)(=O)N2CCN(CC(C)C)[C@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)s1.
What is the InChIKey of 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The InChIKey is DCCMBWLRTMVBAE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30FN5O2S2/c1-17(2)15-30-9-10-31(36(33,34)26-14-28-19(4)35-26)16-25(30)23-12-20-13-29-32(24(20)11-18(23)3)22-7-5-21(27)6-8-22/h5-8,11-14,17,25H,9-10,15-16H2,1-4H3/t25-/m0/s1.
What are the key properties of 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole has a molecular weight of 527.69 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is sourced from PubChem (CID 168813163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).