methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate

C14H21N3O4S — CID 134518956

IUPACmethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4/h9H,5-8H2,1-4H3
InChIKeyHTAVGNXFNZYMRL-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.99
Rot. Bonds2

About methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate

methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate (PubChem CID 134518956) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
PubChem CID134518956
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4/h9H,5-8H2,1-4H3
InChIKeyHTAVGNXFNZYMRL-UHFFFAOYSA-N
XLogP1.99
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate (CID 134518956) is methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is HTAVGNXFNZYMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,3)21-13(19)17-7-5-16(6-8-17)10-9-15-11(22-10)12(18)20-4/h9H,5-8H2,1-4H3.
What are the key properties of methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate?
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 134518956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).