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

C18H32N3O5PS — CID 86605756

IUPACtert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOP(=O)(Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C)OCC
InChIInChI=1S/C18H32N3O5PS/c1-7-24-27(23,25-8-2)13-15-14(3)28-16(19-15)20-9-11-21(12-10-20)17(22)26-18(4,5)6/h7-13H2,1-6H3
InChIKeyXQKFEEAPAMUQHB-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.27
Rot. Bonds7

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

tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 86605756) has the molecular formula C18H32N3O5PS and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID86605756
Molecular FormulaC18H32N3O5PS
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCCOP(=O)(Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C)OCC
InChIInChI=1S/C18H32N3O5PS/c1-7-24-27(23,25-8-2)13-15-14(3)28-16(19-15)20-9-11-21(12-10-20)17(22)26-18(4,5)6/h7-13H2,1-6H3
InChIKeyXQKFEEAPAMUQHB-UHFFFAOYSA-N
XLogP4.27
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 86605756) is tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate is CCOP(=O)(Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C)OCC.
What is the InChIKey of tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is XQKFEEAPAMUQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N3O5PS/c1-7-24-27(23,25-8-2)13-15-14(3)28-16(19-15)20-9-11-21(12-10-20)17(22)26-18(4,5)6/h7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(diethoxyphosphorylmethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86605756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).