methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate

C13H19N3O2S — CID 77074608

IUPACmethyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCN(c2nccs2)CC1
InChIInChI=1S/C13H19N3O2S/c1-11(12(17)18-2)3-5-15-6-8-16(9-7-15)13-14-4-10-19-13/h3-4,10H,5-9H2,1-2H3
InChIKeyUOTQOXNNRDKXGA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.38
Rot. Bonds4

About methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate

methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate (PubChem CID 77074608) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
PubChem CID77074608
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate
SMILESCOC(=O)C(C)=CCN1CCN(c2nccs2)CC1
InChIInChI=1S/C13H19N3O2S/c1-11(12(17)18-2)3-5-15-6-8-16(9-7-15)13-14-4-10-19-13/h3-4,10H,5-9H2,1-2H3
InChIKeyUOTQOXNNRDKXGA-UHFFFAOYSA-N
XLogP1.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-1,3-thiazole
CID 134001056
N-(4-acetylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 17444873
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
5-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanehydrazide
CID 63568871
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-ol
CID 60885531
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28739
2-ethoxy-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 63067892
N-(2-methoxyethyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-amine
CID 62569125

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate (CID 77074608) is methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate is COC(=O)C(C)=CCN1CCN(c2nccs2)CC1.
What is the InChIKey of methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate?
The InChIKey is UOTQOXNNRDKXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-11(12(17)18-2)3-5-15-6-8-16(9-7-15)13-14-4-10-19-13/h3-4,10H,5-9H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate?
methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate has a molecular weight of 281.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]but-2-enoate is sourced from PubChem (CID 77074608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).