2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C26H26F3N5O5S2 — CID 142563212

About 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 142563212) has the molecular formula C26H26F3N5O5S2 and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 142563212
• Molecular Formula: C26H26F3N5O5S2
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.13
• IUPAC Name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1nc(C(F)(F)F)cs1.O=C(OC1COC1)N1CCN(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C21H22N4O5S.C5H4F3NS/c26-21(30-16-14-29-15-16)24-12-10-23(11-13-24)19-6-8-22-20-18(19)7-9-25(20)31(27,28)17-4-2-1-3-5-17;1-3-9-4(2-10-3)5(6,7)8/h1-9,16H,10-15H2;2H,1H3
• InChIKey: STOUKGFRXBXRCM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 106.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 142563212) is 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cc1nc(C(F)(F)F)cs1.O=C(OC1COC1)N1CCN(c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is STOUKGFRXBXRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S.C5H4F3NS/c26-21(30-16-14-29-15-16)24-12-10-23(11-13-24)19-6-8-22-20-18(19)7-9-25(20)31(27,28)17-4-2-1-3-5-17;1-3-9-4(2-10-3)5(6,7)8/h1-9,16H,10-15H2;2H,1H3.

What are the key properties of 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?

2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 609.65 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-(trifluoromethyl)-1,3-thiazole;oxetan-3-yl 4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142563212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).