2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

C26H22ClN3O3S — CID 129239118

IUPAC2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESO=C(OCCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C26H22ClN3O3S/c27-26-29-17-21(34-26)18-30(22-13-7-8-15-28-22)24(31)23(20-11-5-2-6-12-20)25(32)33-16-14-19-9-3-1-4-10-19/h1-13,15,17,23H,14,16,18H2
InChIKeyXUNWJPIXQZBOCG-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.29
Rot. Bonds9

About 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239118) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129239118
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC Name2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESO=C(OCCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1
InChIInChI=1S/C26H22ClN3O3S/c27-26-29-17-21(34-26)18-30(22-13-7-8-15-28-22)24(31)23(20-11-5-2-6-12-20)25(32)33-16-14-19-9-3-1-4-10-19/h1-13,15,17,23H,14,16,18H2
InChIKeyXUNWJPIXQZBOCG-UHFFFAOYSA-N
XLogP5.29
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239118) is 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is O=C(OCCc1ccccc1)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1.
What is the InChIKey of 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is XUNWJPIXQZBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c27-26-29-17-21(34-26)18-30(22-13-7-8-15-28-22)24(31)23(20-11-5-2-6-12-20)25(32)33-16-14-19-9-3-1-4-10-19/h1-13,15,17,23H,14,16,18H2.
What are the key properties of 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 492.00 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).