tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate

C26H39BrN4O4S2 — CID 160889980

IUPACtert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C13H19BrN2O2S.C13H20N2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11/h8-9H,4-7H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3
InChIKeySODDYWPPCGFTCH-UHFFFAOYSA-N
MW615.66 g/mol
LogP7.28
Rot. Bonds2

About tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 160889980) has the molecular formula C26H39BrN4O4S2 and a molecular weight of 615.66 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID160889980
Molecular FormulaC26H39BrN4O4S2
Molecular Weight615.66 g/mol
Exact Mass614.16
IUPAC Nametert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C13H19BrN2O2S.C13H20N2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11/h8-9H,4-7H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3
InChIKeySODDYWPPCGFTCH-UHFFFAOYSA-N
XLogP7.28
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 160976320
CID 160976320
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)azetidine-1-carboxylate
CID 175877765
tert-butyl 4-(5-bromo-4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 66509374
cyclopropyl-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;hydrochloride
CID 71692447
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
(4-methylpiperazin-1-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 143718408
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
tert-butyl 4-[methyl(1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 67032405
tert-butyl 1,1-dioxo-2-(1,3-thiazol-2-yl)-1,4-thiazinane-4-carboxylate
CID 155368811
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 160889980) is tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(Br)s2)CC1.CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is SODDYWPPCGFTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S.C13H20N2O2S/c1-13(2,3)18-12(17)16-6-4-9(5-7-16)11-15-8-10(14)19-11;1-13(2,3)17-12(16)15-7-4-10(5-8-15)11-14-6-9-18-11/h8-9H,4-7H2,1-3H3;6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 615.66 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160889980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).