(E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C20H19N3OS — CID 166209102

IUPAC(E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1ccncc1/C=C/C(=O)N(CCc1ccccc1)c1nccs1
InChIInChI=1S/C20H19N3OS/c1-16-9-11-21-15-18(16)7-8-19(24)23(20-22-12-14-25-20)13-10-17-5-3-2-4-6-17/h2-9,11-12,14-15H,10,13H2,1H3/b8-7+
InChIKeyCOLWJLRLXUSKAF-BQYQJAHWSA-N
MW349.46 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 166209102) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID166209102
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1ccncc1/C=C/C(=O)N(CCc1ccccc1)c1nccs1
InChIInChI=1S/C20H19N3OS/c1-16-9-11-21-15-18(16)7-8-19(24)23(20-22-12-14-25-20)13-10-17-5-3-2-4-6-17/h2-9,11-12,14-15H,10,13H2,1H3/b8-7+
InChIKeyCOLWJLRLXUSKAF-BQYQJAHWSA-N
XLogP4.14
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 166209102) is (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1ccncc1/C=C/C(=O)N(CCc1ccccc1)c1nccs1.
What is the InChIKey of (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is COLWJLRLXUSKAF-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-16-9-11-21-15-18(16)7-8-19(24)23(20-22-12-14-25-20)13-10-17-5-3-2-4-6-17/h2-9,11-12,14-15H,10,13H2,1H3/b8-7+.
What are the key properties of (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 349.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-3-pyridinyl)-N-(2-phenylethyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 166209102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).