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

C16H20N4O2S — CID 28815570

IUPACmethyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N)nc1N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C16H20N4O2S/c1-11-4-3-5-12(10-11)19-6-8-20(9-7-19)14-13(15(21)22-2)23-16(17)18-14/h3-5,10H,6-9H2,1-2H3,(H2,17,18)
InChIKeyHYFXQYGURMZJGV-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.15
Rot. Bonds3

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

methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 28815570) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID28815570
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N)nc1N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C16H20N4O2S/c1-11-4-3-5-12(10-11)19-6-8-20(9-7-19)14-13(15(21)22-2)23-16(17)18-14/h3-5,10H,6-9H2,1-2H3,(H2,17,18)
InChIKeyHYFXQYGURMZJGV-UHFFFAOYSA-N
XLogP2.15
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 25354788
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyridin-3-amine
CID 71683732
methyl 2-bromo-3-[4-(3-methylphenyl)piperazin-1-yl]propanoate
CID 81100689
N-(2-methoxyethyl)-2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108959490
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 28815570) is methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N)nc1N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is HYFXQYGURMZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-4-3-5-12(10-11)19-6-8-20(9-7-19)14-13(15(21)22-2)23-16(17)18-14/h3-5,10H,6-9H2,1-2H3,(H2,17,18).
What are the key properties of methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[4-(3-methylphenyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 28815570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).