ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate

C18H24N4O2S — CID 11726056

IUPACethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nsc1NCc1ccccc1
InChIInChI=1S/C18H24N4O2S/c1-3-24-18(23)15-16(22-11-9-21(2)10-12-22)20-25-17(15)19-13-14-7-5-4-6-8-14/h4-8,19H,3,9-13H2,1-2H3
InChIKeyAXORTMVSLUGNMF-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.68
Rot. Bonds6

About ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate

ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate (PubChem CID 11726056) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
PubChem CID11726056
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Nameethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C)CC2)nsc1NCc1ccccc1
InChIInChI=1S/C18H24N4O2S/c1-3-24-18(23)15-16(22-11-9-21(2)10-12-22)20-25-17(15)19-13-14-7-5-4-6-8-14/h4-8,19H,3,9-13H2,1-2H3
InChIKeyAXORTMVSLUGNMF-UHFFFAOYSA-N
XLogP2.68
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate (CID 11726056) is ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N2CCN(C)CC2)nsc1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
The InChIKey is AXORTMVSLUGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-24-18(23)15-16(22-11-9-21(2)10-12-22)20-25-17(15)19-13-14-7-5-4-6-8-14/h4-8,19H,3,9-13H2,1-2H3.
What are the key properties of ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate?
ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-3-(4-methylpiperazin-1-yl)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 11726056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).