2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid

C23H31N3O3S — CID 10113481

IUPAC2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cccc(OCCc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C23H31N3O3S/c1-3-11-25(17-22(27)28)16-19-8-7-9-20(15-19)29-14-10-21-18(2)30-23(24-21)26-12-5-4-6-13-26/h3,7-9,15H,1,4-6,10-14,16-17H2,2H3,(H,27,28)
InChIKeyGIXLDRCKFJNOGU-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.14
Rot. Bonds11

About 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid

2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid (PubChem CID 10113481) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid
PubChem CID10113481
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cccc(OCCc2nc(N3CCCCC3)sc2C)c1
InChIInChI=1S/C23H31N3O3S/c1-3-11-25(17-22(27)28)16-19-8-7-9-20(15-19)29-14-10-21-18(2)30-23(24-21)26-12-5-4-6-13-26/h3,7-9,15H,1,4-6,10-14,16-17H2,2H3,(H,27,28)
InChIKeyGIXLDRCKFJNOGU-UHFFFAOYSA-N
XLogP4.14
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid (CID 10113481) is 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cccc(OCCc2nc(N3CCCCC3)sc2C)c1.
What is the InChIKey of 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?
The InChIKey is GIXLDRCKFJNOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-11-25(17-22(27)28)16-19-8-7-9-20(15-19)29-14-10-21-18(2)30-23(24-21)26-12-5-4-6-13-26/h3,7-9,15H,1,4-6,10-14,16-17H2,2H3,(H,27,28).
What are the key properties of 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid?
2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid has a molecular weight of 429.59 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 10113481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).