(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide

C15H21N3O2S — CID 75535981

IUPAC(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide
SMILESCOCC(C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1
InChIInChI=1S/C15H21N3O2S/c1-14(2,3)13-17-8-11(21-13)6-7-12(19)18-15(4,9-16)10-20-5/h6-8H,10H2,1-5H3,(H,18,19)/b7-6+
InChIKeyMMHOPIQVZKPKEX-VOTSOKGWSA-N
MW307.42 g/mol
LogP2.50
Rot. Bonds5

About (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide (PubChem CID 75535981) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide
PubChem CID75535981
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide
SMILESCOCC(C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1
InChIInChI=1S/C15H21N3O2S/c1-14(2,3)13-17-8-11(21-13)6-7-12(19)18-15(4,9-16)10-20-5/h6-8H,10H2,1-5H3,(H,18,19)/b7-6+
InChIKeyMMHOPIQVZKPKEX-VOTSOKGWSA-N
XLogP2.50
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide (CID 75535981) is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide is COCC(C)(C#N)NC(=O)/C=C/c1cnc(C(C)(C)C)s1.
What is the InChIKey of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide?
The InChIKey is MMHOPIQVZKPKEX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-14(2,3)13-17-8-11(21-13)6-7-12(19)18-15(4,9-16)10-20-5/h6-8H,10H2,1-5H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide?
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide has a molecular weight of 307.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(2-cyano-1-methoxypropan-2-yl)prop-2-enamide is sourced from PubChem (CID 75535981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).