tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

C19H26N4O2S2 — CID 137358288

IUPACtert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(SCc3ccccn3)s2)C1
InChIInChI=1S/C19H26N4O2S2/c1-19(2,3)25-18(24)23-10-6-8-14(12-23)22-17-21-11-16(27-17)26-13-15-7-4-5-9-20-15/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyJFIILPWHSHUJKI-CQSZACIVSA-N
MW406.58 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 137358288) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID137358288
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Nametert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(SCc3ccccn3)s2)C1
InChIInChI=1S/C19H26N4O2S2/c1-19(2,3)25-18(24)23-10-6-8-14(12-23)22-17-21-11-16(27-17)26-13-15-7-4-5-9-20-15/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyJFIILPWHSHUJKI-CQSZACIVSA-N
XLogP4.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 137358174
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tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 137358288) is tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ncc(SCc3ccccn3)s2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is JFIILPWHSHUJKI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-19(2,3)25-18(24)23-10-6-8-14(12-23)22-17-21-11-16(27-17)26-13-15-7-4-5-9-20-15/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 406.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(pyridin-2-ylmethylsulfanyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137358288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).