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

C28H32FN5O2S2 — CID 168813264

IUPAC4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCc1nc(S(=O)(=O)N2CCN(CC3CCCC3)[C@@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cs1
InChIInChI=1S/C28H32FN5O2S2/c1-19-13-26-22(15-30-34(26)24-9-7-23(29)8-10-24)14-25(19)27-17-33(38(35,36)28-18-37-20(2)31-28)12-11-32(27)16-21-5-3-4-6-21/h7-10,13-15,18,21,27H,3-6,11-12,16-17H2,1-2H3/t27-/m1/s1
InChIKeyFOBYBVZKEXTYGJ-HHHXNRCGSA-N
MW553.73 g/mol
LogP5.48
Rot. Bonds6

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

4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (PubChem CID 168813264) has the molecular formula C28H32FN5O2S2 and a molecular weight of 553.73 g/mol. Its IUPAC name is 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
PubChem CID168813264
Molecular FormulaC28H32FN5O2S2
Molecular Weight553.73 g/mol
Exact Mass553.20
IUPAC Name4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
SMILESCc1nc(S(=O)(=O)N2CCN(CC3CCCC3)[C@@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cs1
InChIInChI=1S/C28H32FN5O2S2/c1-19-13-26-22(15-30-34(26)24-9-7-23(29)8-10-24)14-25(19)27-17-33(38(35,36)28-18-37-20(2)31-28)12-11-32(27)16-21-5-3-4-6-21/h7-10,13-15,18,21,27H,3-6,11-12,16-17H2,1-2H3/t27-/m1/s1
InChIKeyFOBYBVZKEXTYGJ-HHHXNRCGSA-N
XLogP5.48
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168812920
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
CID 168812830
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-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207
2-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813151
5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
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-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole
CID 168812810
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole (CID 168813264) is 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is Cc1nc(S(=O)(=O)N2CCN(CC3CCCC3)[C@@H](c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cs1.
What is the InChIKey of 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
The InChIKey is FOBYBVZKEXTYGJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32FN5O2S2/c1-19-13-26-22(15-30-34(26)24-9-7-23(29)8-10-24)14-25(19)27-17-33(38(35,36)28-18-37-20(2)31-28)12-11-32(27)16-21-5-3-4-6-21/h7-10,13-15,18,21,27H,3-6,11-12,16-17H2,1-2H3/t27-/m1/s1.
What are the key properties of 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole?
4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole has a molecular weight of 553.73 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole is sourced from PubChem (CID 168813264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).