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

C17H20N2OS — CID 51306995

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC(C)CCc2ccccc2)cs1
InChIInChI=1S/C17H20N2OS/c1-13(8-9-15-6-4-3-5-7-15)18-17(20)11-10-16-12-21-14(2)19-16/h3-7,10-13H,8-9H2,1-2H3,(H,18,20)/b11-10+
InChIKeyKDLWKDCKLLFXJG-ZHACJKMWSA-N
MW300.43 g/mol
LogP3.60
Rot. Bonds6

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

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide (PubChem CID 51306995) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
PubChem CID51306995
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC(C)CCc2ccccc2)cs1
InChIInChI=1S/C17H20N2OS/c1-13(8-9-15-6-4-3-5-7-15)18-17(20)11-10-16-12-21-14(2)19-16/h3-7,10-13H,8-9H2,1-2H3,(H,18,20)/b11-10+
InChIKeyKDLWKDCKLLFXJG-ZHACJKMWSA-N
XLogP3.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591198
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 16032033
N-(cyanomethyl)-4-methyl-2-(2-phenyl-1,3-thiazol-4-yl)pentanamide
CID 11034349
N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532745
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4803987
N-[1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4881245
3,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 7152314
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 3244200
N-(2-(2-phenylthiazol-4-yl)ethyl)cyclopentanecarboxamide
CID 18554625
N-(2-(2-phenylthiazol-4-yl)ethyl)cyclohexanecarboxamide
CID 22583820
6-methyl-2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-pyridine-3-carbonitrile
CID 2801239
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 711975

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide (CID 51306995) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NC(C)CCc2ccccc2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide?
The InChIKey is KDLWKDCKLLFXJG-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(8-9-15-6-4-3-5-7-15)18-17(20)11-10-16-12-21-14(2)19-16/h3-7,10-13H,8-9H2,1-2H3,(H,18,20)/b11-10+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide has a molecular weight of 300.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(4-phenylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 51306995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).