2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid

C13H22N4O2S — CID 104527698

IUPAC2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCCN1CCC(CNc2nc(C(N)C(=O)O)cs2)CC1
InChIInChI=1S/C13H22N4O2S/c1-2-17-5-3-9(4-6-17)7-15-13-16-10(8-20-13)11(14)12(18)19/h8-9,11H,2-7,14H2,1H3,(H,15,16)(H,18,19)
InChIKeyLTAJYLQBDABIER-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.37
Rot. Bonds6

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

2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 104527698) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID104527698
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCCN1CCC(CNc2nc(C(N)C(=O)O)cs2)CC1
InChIInChI=1S/C13H22N4O2S/c1-2-17-5-3-9(4-6-17)7-15-13-16-10(8-20-13)11(14)12(18)19/h8-9,11H,2-7,14H2,1H3,(H,15,16)(H,18,19)
InChIKeyLTAJYLQBDABIER-UHFFFAOYSA-N
XLogP1.37
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-[2-[(4-ethylcyclohexyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527741
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
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2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527437
2-amino-2-[2-(2,2-dimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 103466449
2-amino-2-[2-(2-thiomorpholin-4-ylethylamino)-1,3-thiazol-4-yl]acetic acid
CID 114174029
2-amino-2-[2-(pentan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527355
2-amino-2-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 113423133
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(3,3-dimethylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104830469
2-amino-2-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104528076
4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-amine
CID 83153002
2-amino-2-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527434

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid (CID 104527698) is 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid is CCN1CCC(CNc2nc(C(N)C(=O)O)cs2)CC1.
What is the InChIKey of 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is LTAJYLQBDABIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-17-5-3-9(4-6-17)7-15-13-16-10(8-20-13)11(14)12(18)19/h8-9,11H,2-7,14H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[(1-ethylpiperidin-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 104527698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).