methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate

C12H19ClN4O2S — CID 170883561

IUPACmethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)C(N)Cc1sc(N2CCN(C)CC2)nc1Cl
InChIInChI=1S/C12H19ClN4O2S/c1-16-3-5-17(6-4-16)12-15-10(13)9(20-12)7-8(14)11(18)19-2/h8H,3-7,14H2,1-2H3
InChIKeyLHFQXUACIBMVOO-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.59
Rot. Bonds4

About methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate

methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate (PubChem CID 170883561) has the molecular formula C12H19ClN4O2S and a molecular weight of 318.83 g/mol. Its IUPAC name is methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
PubChem CID170883561
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)C(N)Cc1sc(N2CCN(C)CC2)nc1Cl
InChIInChI=1S/C12H19ClN4O2S/c1-16-3-5-17(6-4-16)12-15-10(13)9(20-12)7-8(14)11(18)19-2/h8H,3-7,14H2,1-2H3
InChIKeyLHFQXUACIBMVOO-UHFFFAOYSA-N
XLogP0.59
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
CID 170884981
1-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-2-amine
CID 170888869
ethyl 2-amino-3-(4-chloro-2-piperidin-1-yl-1,3-thiazol-5-yl)propanoate
CID 170884980
2-amino-3-(4-methoxy-2-piperidin-1-yl-1,3-thiazol-5-yl)propanoic acid
CID 170880284
2-[4-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]acetic acid
CID 82441915
4-amino-N-(1-methoxypropan-2-yl)-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
CID 116668074
methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 63938661
N-[[1-[4-chloro-5-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-4-yl]methyl]acetamide
CID 102736651
methyl (2S)-2-amino-4-(4-methylpiperazin-1-yl)butanoate
CID 94964874
[2-(4-tert-butylpiperazin-1-yl)-4-chloro-1,3-thiazol-5-yl]methanol
CID 80692897
N-methyl-1-[2-(4-methylpiperazin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 79395878
methyl 4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazole-5-carboxylate
CID 63615066

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate (CID 170883561) is methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate is COC(=O)C(N)Cc1sc(N2CCN(C)CC2)nc1Cl.
What is the InChIKey of methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
The InChIKey is LHFQXUACIBMVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c1-16-3-5-17(6-4-16)12-15-10(13)9(20-12)7-8(14)11(18)19-2/h8H,3-7,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate has a molecular weight of 318.83 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 170883561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).