tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate

C18H27N3O3S2 — CID 118323066

IUPACtert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1=NC(C)(c2nc(CO)cs2)CS1
InChIInChI=1S/C18H27N3O3S2/c1-17(2,3)24-16(23)21-8-6-5-7-13(21)14-20-18(4,11-26-14)15-19-12(9-22)10-25-15/h10,13,22H,5-9,11H2,1-4H3
InChIKeyVYUZTHKIICHJEJ-UHFFFAOYSA-N
MW397.57 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 118323066) has the molecular formula C18H27N3O3S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID118323066
Molecular FormulaC18H27N3O3S2
Molecular Weight397.57 g/mol
Exact Mass397.15
IUPAC Nametert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C1=NC(C)(c2nc(CO)cs2)CS1
InChIInChI=1S/C18H27N3O3S2/c1-17(2,3)24-16(23)21-8-6-5-7-13(21)14-20-18(4,11-26-14)15-19-12(9-22)10-25-15/h10,13,22H,5-9,11H2,1-4H3
InChIKeyVYUZTHKIICHJEJ-UHFFFAOYSA-N
XLogP3.79
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 118323066) is tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C1=NC(C)(c2nc(CO)cs2)CS1.
What is the InChIKey of tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VYUZTHKIICHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S2/c1-17(2,3)24-16(23)21-8-6-5-7-13(21)14-20-18(4,11-26-14)15-19-12(9-22)10-25-15/h10,13,22H,5-9,11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 397.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methyl-5H-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118323066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).