methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

C13H20ClN3O3S — CID 63938661

IUPACmethyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(CC(C)(C)O)CC2)nc1Cl
InChIInChI=1S/C13H20ClN3O3S/c1-13(2,19)8-16-4-6-17(7-5-16)12-15-10(14)9(21-12)11(18)20-3/h19H,4-8H2,1-3H3
InChIKeyZJYHPVJFPAIWNV-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.48
Rot. Bonds4

About methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 63938661) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID63938661
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Namemethyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CCN(CC(C)(C)O)CC2)nc1Cl
InChIInChI=1S/C13H20ClN3O3S/c1-13(2,19)8-16-4-6-17(7-5-16)12-15-10(14)9(21-12)11(18)20-3/h19H,4-8H2,1-3H3
InChIKeyZJYHPVJFPAIWNV-UHFFFAOYSA-N
XLogP1.48
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 63938661) is methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CCN(CC(C)(C)O)CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZJYHPVJFPAIWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-13(2,19)8-16-4-6-17(7-5-16)12-15-10(14)9(21-12)11(18)20-3/h19H,4-8H2,1-3H3.
What are the key properties of methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 333.84 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 63938661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).