2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid

C13H21N3O2S — CID 82124315

IUPAC2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCN2CCN(C)CC2)sc1CC(=O)O
InChIInChI=1S/C13H21N3O2S/c1-10-11(9-13(17)18)19-12(14-10)3-4-16-7-5-15(2)6-8-16/h3-9H2,1-2H3,(H,17,18)
InChIKeyYZPZCZCBVASKDZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.87
Rot. Bonds5

About 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid

2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 82124315) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
PubChem CID82124315
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(CCN2CCN(C)CC2)sc1CC(=O)O
InChIInChI=1S/C13H21N3O2S/c1-10-11(9-13(17)18)19-12(14-10)3-4-16-7-5-15(2)6-8-16/h3-9H2,1-2H3,(H,17,18)
InChIKeyYZPZCZCBVASKDZ-UHFFFAOYSA-N
XLogP0.87
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82054979
2-[2-[2-(1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82227716
2-[2-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82227711
2-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]acetic acid
CID 82117421
2-[4-ethyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]acetic acid
CID 82430708
2-[2-(2-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64663104
2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
CID 82054967
2-[2-(2-morpholin-4-ylethyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetic acid
CID 82435498
[4-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]methanol
CID 82439572
2-[4-cyclopropyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82437854
2-[4-cyclopropyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82437711
1-[4-tert-butyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]ethanone
CID 82439577

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid (CID 82124315) is 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid is Cc1nc(CCN2CCN(C)CC2)sc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid?
The InChIKey is YZPZCZCBVASKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10-11(9-13(17)18)19-12(14-10)3-4-16-7-5-15(2)6-8-16/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid?
2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82124315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).