ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate

C15H24N4O3S — CID 86915626

IUPACethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C15H24N4O3S/c1-2-22-14(21)4-3-5-16-13(20)12-18-7-9-19(10-8-18)15-17-6-11-23-15/h6,11H,2-5,7-10,12H2,1H3,(H,16,20)
InChIKeyOTBIUMJTGRTOMQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.72
Rot. Bonds8

About ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate

ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate (PubChem CID 86915626) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate
PubChem CID86915626
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Nameethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C15H24N4O3S/c1-2-22-14(21)4-3-5-16-13(20)12-18-7-9-19(10-8-18)15-17-6-11-23-15/h6,11H,2-5,7-10,12H2,1H3,(H,16,20)
InChIKeyOTBIUMJTGRTOMQ-UHFFFAOYSA-N
XLogP0.72
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetate
CID 43445563
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanehydrazide
CID 63568871
N-(2-ethoxyphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 36871528
N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136674
N-[[4-(dimethylamino)phenyl]methyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136677
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47017403
N-(4-acetylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 17444873
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
ethyl 4-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 75519126
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 52510657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate (CID 86915626) is ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN1CCN(c2nccs2)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate?
The InChIKey is OTBIUMJTGRTOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-2-22-14(21)4-3-5-16-13(20)12-18-7-9-19(10-8-18)15-17-6-11-23-15/h6,11H,2-5,7-10,12H2,1H3,(H,16,20).
What are the key properties of ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate?
ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate has a molecular weight of 340.45 g/mol, XLogP of 0.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]butanoate is sourced from PubChem (CID 86915626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).