1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

C27H25N3O3S — CID 145325384

IUPAC1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESCc1nc(CN(C(=O)C(C(=O)OC(C)c2ccccc2)c2ccccc2)c2ccccn2)cs1
InChIInChI=1S/C27H25N3O3S/c1-19(21-11-5-3-6-12-21)33-27(32)25(22-13-7-4-8-14-22)26(31)30(24-15-9-10-16-28-24)17-23-18-34-20(2)29-23/h3-16,18-19,25H,17H2,1-2H3
InChIKeyGTHJGGOPHLBNDU-UHFFFAOYSA-N
MW471.58 g/mol
LogP5.47
Rot. Bonds8

About 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 145325384) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID145325384
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESCc1nc(CN(C(=O)C(C(=O)OC(C)c2ccccc2)c2ccccc2)c2ccccn2)cs1
InChIInChI=1S/C27H25N3O3S/c1-19(21-11-5-3-6-12-21)33-27(32)25(22-13-7-4-8-14-22)26(31)30(24-15-9-10-16-28-24)17-23-18-34-20(2)29-23/h3-16,18-19,25H,17H2,1-2H3
InChIKeyGTHJGGOPHLBNDU-UHFFFAOYSA-N
XLogP5.47
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.47
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 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 145325384) is 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is Cc1nc(CN(C(=O)C(C(=O)OC(C)c2ccccc2)c2ccccc2)c2ccccn2)cs1.
What is the InChIKey of 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is GTHJGGOPHLBNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-19(21-11-5-3-6-12-21)33-27(32)25(22-13-7-4-8-14-22)26(31)30(24-15-9-10-16-28-24)17-23-18-34-20(2)29-23/h3-16,18-19,25H,17H2,1-2H3.
What are the key properties of 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 471.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-[(2-methyl-1,3-thiazol-4-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 145325384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).