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

C21H29N3O2S — CID 122043097

IUPAC2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2cnc(CCc3ccccc3)s2)CC1
InChIInChI=1S/C21H29N3O2S/c1-2-24(16-21(25)26)18-10-12-23(13-11-18)15-19-14-22-20(27-19)9-8-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,15-16H2,1H3,(H,25,26)
InChIKeyAKIIDFPMCYJBPE-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.30
Rot. Bonds9

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

2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid (PubChem CID 122043097) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
PubChem CID122043097
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(Cc2cnc(CCc3ccccc3)s2)CC1
InChIInChI=1S/C21H29N3O2S/c1-2-24(16-21(25)26)18-10-12-23(13-11-18)15-19-14-22-20(27-19)9-8-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,15-16H2,1H3,(H,25,26)
InChIKeyAKIIDFPMCYJBPE-UHFFFAOYSA-N
XLogP3.30
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid (CID 122043097) is 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid is CCN(CC(=O)O)C1CCN(Cc2cnc(CCc3ccccc3)s2)CC1.
What is the InChIKey of 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is AKIIDFPMCYJBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-2-24(16-21(25)26)18-10-12-23(13-11-18)15-19-14-22-20(27-19)9-8-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,15-16H2,1H3,(H,25,26).
What are the key properties of 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid?
2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 387.55 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122043097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).