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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Related Compounds

methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570720
methyl 4-chloro-2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51119286
methyl 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole-5-carboxylate
CID 65281664
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066
methyl 4-chloro-2-[4-(1-hydroxyethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 113234215
methyl 4-chloro-2-(3-methylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 61224291
methyl 4-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylate
CID 79096303
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
methyl 4-chloro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 133476650
methyl 4-chloro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 133453113
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332

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).