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

C13H21ClN4O2S — CID 170884981

IUPACethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
SMILESCCOC(=O)C(N)Cc1sc(N2CCN(C)CC2)nc1Cl
InChIInChI=1S/C13H21ClN4O2S/c1-3-20-12(19)9(15)8-10-11(14)16-13(21-10)18-6-4-17(2)5-7-18/h9H,3-8,15H2,1-2H3
InChIKeyQELPGWHENROUAP-UHFFFAOYSA-N
MW332.86 g/mol
LogP0.98
Rot. Bonds5

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

ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate (PubChem CID 170884981) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
PubChem CID170884981
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Nameethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate
SMILESCCOC(=O)C(N)Cc1sc(N2CCN(C)CC2)nc1Cl
InChIInChI=1S/C13H21ClN4O2S/c1-3-20-12(19)9(15)8-10-11(14)16-13(21-10)18-6-4-17(2)5-7-18/h9H,3-8,15H2,1-2H3
InChIKeyQELPGWHENROUAP-UHFFFAOYSA-N
XLogP0.98
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate (CID 170884981) is ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate is CCOC(=O)C(N)Cc1sc(N2CCN(C)CC2)nc1Cl.
What is the InChIKey of ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
The InChIKey is QELPGWHENROUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-3-20-12(19)9(15)8-10-11(14)16-13(21-10)18-6-4-17(2)5-7-18/h9H,3-8,15H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate?
ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate has a molecular weight of 332.86 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[4-chloro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 170884981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).