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

C27H21ClN4O3S — CID 129239130

IUPAC(2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESN#CCC(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21ClN4O3S/c28-27-31-17-21(36-27)18-32(23-13-7-8-16-30-23)25(33)24(20-11-5-2-6-12-20)26(34)35-22(14-15-29)19-9-3-1-4-10-19/h1-13,16-17,22,24H,14,18H2
InChIKeyFVXWDICZTZOXAL-UHFFFAOYSA-N
MW517.01 g/mol
LogP5.71
Rot. Bonds9

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

(2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239130) has the molecular formula C27H21ClN4O3S and a molecular weight of 517.01 g/mol. Its IUPAC name is (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129239130
Molecular FormulaC27H21ClN4O3S
Molecular Weight517.01 g/mol
Exact Mass516.10
IUPAC Name(2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESN#CCC(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21ClN4O3S/c28-27-31-17-21(36-27)18-32(23-13-7-8-16-30-23)25(33)24(20-11-5-2-6-12-20)26(34)35-22(14-15-29)19-9-3-1-4-10-19/h1-13,16-17,22,24H,14,18H2
InChIKeyFVXWDICZTZOXAL-UHFFFAOYSA-N
XLogP5.71
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239130) is (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is N#CCC(OC(=O)C(C(=O)N(Cc1cnc(Cl)s1)c1ccccn1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is FVXWDICZTZOXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3S/c28-27-31-17-21(36-27)18-32(23-13-7-8-16-30-23)25(33)24(20-11-5-2-6-12-20)26(34)35-22(14-15-29)19-9-3-1-4-10-19/h1-13,16-17,22,24H,14,18H2.
What are the key properties of (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
(2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 517.01 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-1-phenylethyl) 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).