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

C25H28FN5O2S2 — CID 168813156

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

5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole (PubChem CID 168813156) has the molecular formula C25H28FN5O2S2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
• PubChem CID: 168813156
• Molecular Formula: C25H28FN5O2S2
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cncs2)CCN1CC(C)C
• InChI: InChI=1S/C25H28FN5O2S2/c1-17(2)14-29-8-9-30(35(32,33)25-13-27-16-34-25)15-24(29)22-11-19-12-28-31(23(19)10-18(22)3)21-6-4-20(26)5-7-21/h4-7,10-13,16-17,24H,8-9,14-15H2,1-3H3/t24-/m1/s1
• InChIKey: UUFFPDBZWPBDOY-XMMPIXPASA-N
• XLogP: 4.63
• TPSA: 71.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?

The IUPAC name of 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole (CID 168813156) is 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole.

What is the SMILES notation for 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?

The canonical SMILES for 5-[(3S)-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)c2cncs2)CCN1CC(C)C.

What is the InChIKey of 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?

The InChIKey is UUFFPDBZWPBDOY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28FN5O2S2/c1-17(2)14-29-8-9-30(35(32,33)25-13-27-16-34-25)15-24(29)22-11-19-12-28-31(23(19)10-18(22)3)21-6-4-20(26)5-7-21/h4-7,10-13,16-17,24H,8-9,14-15H2,1-3H3/t24-/m1/s1.

What are the key properties of 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole?

5-[(3S)-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 5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 168813156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).