2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid

C13H21N3O2S — CID 80576870

IUPAC2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCN1CCC(CN(C)c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-5-3-10(4-6-15)8-16(2)13-14-11(9-19-13)7-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyJHRPVJAUXUMLLQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80576870) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80576870
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCN1CCC(CN(C)c2nc(CC(=O)O)cs2)CC1
InChIInChI=1S/C13H21N3O2S/c1-15-5-3-10(4-6-15)8-16(2)13-14-11(9-19-13)7-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyJHRPVJAUXUMLLQ-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 80576870) is 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid is CN1CCC(CN(C)c2nc(CC(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JHRPVJAUXUMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-5-3-10(4-6-15)8-16(2)13-14-11(9-19-13)7-12(17)18/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 283.40 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).