ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride

C24H34ClN5O4S — CID 19970302

IUPACethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
SMILESCCOC(=O)CCN(c1nc(-c2ccc(/C=N/N)cc2)cs1)C1CCN(CC(=O)OCC)CC1.Cl
InChIInChI=1S/C24H33N5O4S.ClH/c1-3-32-22(30)11-14-29(20-9-12-28(13-10-20)16-23(31)33-4-2)24-27-21(17-34-24)19-7-5-18(6-8-19)15-26-25;/h5-8,15,17,20H,3-4,9-14,16,25H2,1-2H3;1H/b26-15+;
InChIKeyCSHKHISCIZXXKI-UUXIZDQESA-N
MW524.09 g/mol
LogP3.31
Rot. Bonds11

About ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride

ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride (PubChem CID 19970302) has the molecular formula C24H34ClN5O4S and a molecular weight of 524.09 g/mol. Its IUPAC name is ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
PubChem CID19970302
Molecular FormulaC24H34ClN5O4S
Molecular Weight524.09 g/mol
Exact Mass523.20
IUPAC Nameethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride
SMILESCCOC(=O)CCN(c1nc(-c2ccc(/C=N/N)cc2)cs1)C1CCN(CC(=O)OCC)CC1.Cl
InChIInChI=1S/C24H33N5O4S.ClH/c1-3-32-22(30)11-14-29(20-9-12-28(13-10-20)16-23(31)33-4-2)24-27-21(17-34-24)19-7-5-18(6-8-19)15-26-25;/h5-8,15,17,20H,3-4,9-14,16,25H2,1-2H3;1H/b26-15+;
InChIKeyCSHKHISCIZXXKI-UUXIZDQESA-N
XLogP3.31
TPSA110.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.09
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride (CID 19970302) is ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride is CCOC(=O)CCN(c1nc(-c2ccc(/C=N/N)cc2)cs1)C1CCN(CC(=O)OCC)CC1.Cl.
What is the InChIKey of ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride?
The InChIKey is CSHKHISCIZXXKI-UUXIZDQESA-N. The full InChI is InChI=1S/C24H33N5O4S.ClH/c1-3-32-22(30)11-14-29(20-9-12-28(13-10-20)16-23(31)33-4-2)24-27-21(17-34-24)19-7-5-18(6-8-19)15-26-25;/h5-8,15,17,20H,3-4,9-14,16,25H2,1-2H3;1H/b26-15+;.
What are the key properties of ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride?
ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride has a molecular weight of 524.09 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-[(E)-hydrazinylidenemethyl]phenyl]-1,3-thiazol-2-yl]amino]propanoate;hydrochloride is sourced from PubChem (CID 19970302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).