ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

C17H22N4O4S — CID 6473612

IUPACethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1
InChIInChI=1S/C17H22N4O4S/c1-3-25-17(23)21-8-6-20(7-9-21)11-15(22)19-16-18-13-5-4-12(24-2)10-14(13)26-16/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19,22)
InChIKeyCWPFTFGRNIYCED-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 6473612) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID6473612
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nameethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1
InChIInChI=1S/C17H22N4O4S/c1-3-25-17(23)21-8-6-20(7-9-21)11-15(22)19-16-18-13-5-4-12(24-2)10-14(13)26-16/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19,22)
InChIKeyCWPFTFGRNIYCED-UHFFFAOYSA-N
XLogP2.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (CID 6473612) is ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2nc3ccc(OC)cc3s2)CC1.
What is the InChIKey of ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is CWPFTFGRNIYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-25-17(23)21-8-6-20(7-9-21)11-15(22)19-16-18-13-5-4-12(24-2)10-14(13)26-16/h4-5,10H,3,6-9,11H2,1-2H3,(H,18,19,22).
What are the key properties of ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 6473612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).