tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate

C26H27BrN4O4S2 — CID 59239699

IUPACtert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1
InChIInChI=1S/C26H27BrN4O4S2/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)22-16-36-24(29-22)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19/h4-8,13-17H,9-12H2,1-3H3
InChIKeyXVCWAYOBQBXGPY-UHFFFAOYSA-N
MW603.56 g/mol
LogP6.27
Rot. Bonds4

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

tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (PubChem CID 59239699) has the molecular formula C26H27BrN4O4S2 and a molecular weight of 603.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
PubChem CID59239699
Molecular FormulaC26H27BrN4O4S2
Molecular Weight603.56 g/mol
Exact Mass602.07
IUPAC Nametert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1
InChIInChI=1S/C26H27BrN4O4S2/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)22-16-36-24(29-22)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19/h4-8,13-17H,9-12H2,1-3H3
InChIKeyXVCWAYOBQBXGPY-UHFFFAOYSA-N
XLogP6.27
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate (CID 59239699) is tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2csc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
The InChIKey is XVCWAYOBQBXGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S2/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)22-16-36-24(29-22)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19/h4-8,13-17H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate has a molecular weight of 603.56 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59239699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).