N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide

C20H22N4O2S — CID 142261171

IUPACN-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide
SMILESCCOc1ccc(-c2cs/c(=N\C(=O)c3ccc(C)nc3)n2CCN)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-26-17-8-6-15(7-9-17)18-13-27-20(24(18)11-10-21)23-19(25)16-5-4-14(2)22-12-16/h4-9,12-13H,3,10-11,21H2,1-2H3/b23-20-
InChIKeyIZSPBMRFMBCGEY-ATJXCDBQSA-N
MW382.49 g/mol
LogP3.02
Rot. Bonds6

About N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide

N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide (PubChem CID 142261171) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide
PubChem CID142261171
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide
SMILESCCOc1ccc(-c2cs/c(=N\C(=O)c3ccc(C)nc3)n2CCN)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-26-17-8-6-15(7-9-17)18-13-27-20(24(18)11-10-21)23-19(25)16-5-4-14(2)22-12-16/h4-9,12-13H,3,10-11,21H2,1-2H3/b23-20-
InChIKeyIZSPBMRFMBCGEY-ATJXCDBQSA-N
XLogP3.02
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide (CID 142261171) is N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide is CCOc1ccc(-c2cs/c(=N\C(=O)c3ccc(C)nc3)n2CCN)cc1.
What is the InChIKey of N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide?
The InChIKey is IZSPBMRFMBCGEY-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-26-17-8-6-15(7-9-17)18-13-27-20(24(18)11-10-21)23-19(25)16-5-4-14(2)22-12-16/h4-9,12-13H,3,10-11,21H2,1-2H3/b23-20-.
What are the key properties of N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide?
N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 142261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).