2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide

C22H32ClN5O2S — CID 47075337

IUPAC2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1
InChIInChI=1S/C22H32ClN5O2S/c1-3-24-21(29)16-27-11-9-26(10-12-27)15-20-17-31-22(28(20)8-5-13-30-2)25-19-7-4-6-18(23)14-19/h4,6-7,14,17H,3,5,8-13,15-16H2,1-2H3,(H,24,29)/b25-22-
InChIKeyLDHNDTZGTIHZNE-LVWGJNHUSA-N
MW466.05 g/mol
LogP2.73
Rot. Bonds10

About 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide

2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 47075337) has the molecular formula C22H32ClN5O2S and a molecular weight of 466.05 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide
PubChem CID47075337
Molecular FormulaC22H32ClN5O2S
Molecular Weight466.05 g/mol
Exact Mass465.20
IUPAC Name2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1
InChIInChI=1S/C22H32ClN5O2S/c1-3-24-21(29)16-27-11-9-26(10-12-27)15-20-17-31-22(28(20)8-5-13-30-2)25-19-7-4-6-18(23)14-19/h4,6-7,14,17H,3,5,8-13,15-16H2,1-2H3,(H,24,29)/b25-22-
InChIKeyLDHNDTZGTIHZNE-LVWGJNHUSA-N
XLogP2.73
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide (CID 47075337) is 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(Cc2cs/c(=N\c3cccc(Cl)c3)n2CCCOC)CC1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is LDHNDTZGTIHZNE-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H32ClN5O2S/c1-3-24-21(29)16-27-11-9-26(10-12-27)15-20-17-31-22(28(20)8-5-13-30-2)25-19-7-4-6-18(23)14-19/h4,6-7,14,17H,3,5,8-13,15-16H2,1-2H3,(H,24,29)/b25-22-.
What are the key properties of 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 466.05 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)imino-3-(3-methoxypropyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 47075337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).