[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone

C21H23F3N6O4S3 — CID 144814679

About [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone

[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone (PubChem CID 144814679) has the molecular formula C21H23F3N6O4S3 and a molecular weight of 576.65 g/mol. Its IUPAC name is [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone
• PubChem CID: 144814679
• Molecular Formula: C21H23F3N6O4S3
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.09
• IUPAC Name: [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone
• SMILES: Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3C(F)(F)F)cn2)n1
• InChI: InChI=1S/C21H23F3N6O4S3/c1-11-17(36-18(26-11)12(2)31)14-10-35-20(27-14)28-16-5-4-13(8-25-16)19(32)30-7-6-29(37(3,33)34)9-15(30)21(22,23)24/h4-5,8,10,12,15,31H,6-7,9H2,1-3H3,(H,25,27,28)
• InChIKey: REDROQSCCGJDCD-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone?

The IUPAC name of [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone (CID 144814679) is [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone?

The canonical SMILES for [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone is Cc1nc(C(C)O)sc1-c1csc(Nc2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3C(F)(F)F)cn2)n1.

What is the InChIKey of [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone?

The InChIKey is REDROQSCCGJDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4S3/c1-11-17(36-18(26-11)12(2)31)14-10-35-20(27-14)28-16-5-4-13(8-25-16)19(32)30-7-6-29(37(3,33)34)9-15(30)21(22,23)24/h4-5,8,10,12,15,31H,6-7,9H2,1-3H3,(H,25,27,28).

What are the key properties of [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone?

[6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone has a molecular weight of 576.65 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-[2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[4-methylsulfonyl-2-(trifluoromethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 144814679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).