tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C20H23BrN4O2S — CID 59128694

IUPACtert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3c[nH]c4ncc(Br)cc34)cs2)CC1
InChIInChI=1S/C20H23BrN4O2S/c1-20(2,3)27-19(26)25-6-4-12(5-7-25)18-24-16(11-28-18)15-10-23-17-14(15)8-13(21)9-22-17/h8-12H,4-7H2,1-3H3,(H,22,23)
InChIKeyUSMAGTDWAVIOOG-UHFFFAOYSA-N
MW463.40 g/mol
LogP5.56
Rot. Bonds2

About tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 59128694) has the molecular formula C20H23BrN4O2S and a molecular weight of 463.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID59128694
Molecular FormulaC20H23BrN4O2S
Molecular Weight463.40 g/mol
Exact Mass462.07
IUPAC Nametert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3c[nH]c4ncc(Br)cc34)cs2)CC1
InChIInChI=1S/C20H23BrN4O2S/c1-20(2,3)27-19(26)25-6-4-12(5-7-25)18-24-16(11-28-18)15-10-23-17-14(15)8-13(21)9-22-17/h8-12H,4-7H2,1-3H3,(H,22,23)
InChIKeyUSMAGTDWAVIOOG-UHFFFAOYSA-N
XLogP5.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 59128694) is tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3c[nH]c4ncc(Br)cc34)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is USMAGTDWAVIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2S/c1-20(2,3)27-19(26)25-6-4-12(5-7-25)18-24-16(11-28-18)15-10-23-17-14(15)8-13(21)9-22-17/h8-12H,4-7H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 463.40 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59128694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).