methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate

C13H22N4O2S — CID 80576298

IUPACmethyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NCC2CN(C)CCN2C)n1
InChIInChI=1S/C13H22N4O2S/c1-16-4-5-17(2)11(8-16)7-14-13-15-10(9-20-13)6-12(18)19-3/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKeyYKALKWKLKLSZFY-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.52
Rot. Bonds5

About methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 80576298) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
PubChem CID80576298
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Namemethyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NCC2CN(C)CCN2C)n1
InChIInChI=1S/C13H22N4O2S/c1-16-4-5-17(2)11(8-16)7-14-13-15-10(9-20-13)6-12(18)19-3/h9,11H,4-8H2,1-3H3,(H,14,15)
InChIKeyYKALKWKLKLSZFY-UHFFFAOYSA-N
XLogP0.52
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(cyclopropylmethylamino)-1,3-thiazol-4-yl]acetate
CID 80575405
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80568507
methyl 2-[2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80574702
methyl 2-[2-[(1-methylpyrrolidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 54938697
ethyl 2-[2-[(4-methylmorpholin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate
CID 80576501
methyl 2-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80575431
methyl 2-[2-(2-methoxyethylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 55014446
methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624502
4-ethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazol-2-amine
CID 106027180
methyl 2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazol-4-yl]acetate
CID 80574678
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65274333
ethyl 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate (CID 80576298) is methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NCC2CN(C)CCN2C)n1.
What is the InChIKey of methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YKALKWKLKLSZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-16-4-5-17(2)11(8-16)7-14-13-15-10(9-20-13)6-12(18)19-3/h9,11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 298.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1,4-dimethylpiperazin-2-yl)methylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80576298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).