tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate

C14H23N3O4S — CID 155358461

IUPACtert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate
SMILESCOC(O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C14H23N3O4S/c1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4/h9,12,18H,5-8H2,1-4H3
InChIKeyAKVNXWJEHOUCOH-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate (PubChem CID 155358461) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate
PubChem CID155358461
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate
SMILESCOC(O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C14H23N3O4S/c1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4/h9,12,18H,5-8H2,1-4H3
InChIKeyAKVNXWJEHOUCOH-UHFFFAOYSA-N
XLogP1.84
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 134166134
CID 134166134
CID 68516619
CID 68516619
CID 134518943
CID 134518943
CID 134518956
CID 134518956
CID 134518958
CID 134518958
CID 172105934
CID 172105934
CID 91933817
CID 91933817
CID 165898878
CID 165898878
CID 170985639
CID 170985639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate (CID 155358461) is tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate is COC(O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The InChIKey is AKVNXWJEHOUCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4/h9,12,18H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[hydroxy(methoxy)methyl]-1,3-thiazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155358461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).