ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

C18H21N5O3S — CID 1490837

IUPACethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C=NNC(=O)c3ccncc3)s2)CC1
InChIInChI=1S/C18H21N5O3S/c1-2-26-17(25)14-5-9-23(10-6-14)18-20-11-15(27-18)12-21-22-16(24)13-3-7-19-8-4-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3,(H,22,24)
InChIKeyKFUIHFAOGLEHPX-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.08
Rot. Bonds6

About ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 1490837) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID1490837
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Nameethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C=NNC(=O)c3ccncc3)s2)CC1
InChIInChI=1S/C18H21N5O3S/c1-2-26-17(25)14-5-9-23(10-6-14)18-20-11-15(27-18)12-21-22-16(24)13-3-7-19-8-4-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3,(H,22,24)
InChIKeyKFUIHFAOGLEHPX-UHFFFAOYSA-N
XLogP2.08
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 1490837) is ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C=NNC(=O)c3ccncc3)s2)CC1.
What is the InChIKey of ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is KFUIHFAOGLEHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-2-26-17(25)14-5-9-23(10-6-14)18-20-11-15(27-18)12-21-22-16(24)13-3-7-19-8-4-13/h3-4,7-8,11-12,14H,2,5-6,9-10H2,1H3,(H,22,24).
What are the key properties of ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 387.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 1490837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).