2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide

C21H28N6O2S — CID 111075293

IUPAC2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C21H28N6O2S/c22-20(26-10-12-27(13-11-26)21-24-9-14-30-21)23-8-7-16-1-5-18(6-2-16)29-15-19(28)25-17-3-4-17/h1-2,5-6,9,14,17H,3-4,7-8,10-13,15H2,(H2,22,23)(H,25,28)
InChIKeyMZEKIYDOMCLUJW-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.48
Rot. Bonds8

About 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide

2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide (PubChem CID 111075293) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
PubChem CID111075293
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
SMILESN/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C21H28N6O2S/c22-20(26-10-12-27(13-11-26)21-24-9-14-30-21)23-8-7-16-1-5-18(6-2-16)29-15-19(28)25-17-3-4-17/h1-2,5-6,9,14,17H,3-4,7-8,10-13,15H2,(H2,22,23)(H,25,28)
InChIKeyMZEKIYDOMCLUJW-UHFFFAOYSA-N
XLogP1.48
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-thiazol-2-yl)-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111027405
N'-[3-(4-methoxyphenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111079475
methyl 5-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111086175
N'-[2-(3-fluorophenyl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111035438
2-[4-[2-[[amino-(propan-2-ylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075242
N'-[2-(2-methylpyrazol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 110050271
N'-butyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111023210
N'-(3-propan-2-yloxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111026160
2-(2-methylphenoxy)-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]acetamide
CID 90597199
N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
N'-(5-methylhexyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111813196
N'-(3-cyclopentyl-3-ethoxypropyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111601046

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide (CID 111075293) is 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide is N/C(=N\CCc1ccc(OCC(=O)NC2CC2)cc1)N1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
The InChIKey is MZEKIYDOMCLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c22-20(26-10-12-27(13-11-26)21-24-9-14-30-21)23-8-7-16-1-5-18(6-2-16)29-15-19(28)25-17-3-4-17/h1-2,5-6,9,14,17H,3-4,7-8,10-13,15H2,(H2,22,23)(H,25,28).
What are the key properties of 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide?
2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide has a molecular weight of 428.56 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide is sourced from PubChem (CID 111075293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).