(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C18H22N2O2S — CID 16592074

IUPAC(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C18H22N2O2S/c1-12-19-14(11-23-12)7-9-17(21)20-15-10-13(18(2,3)4)6-8-16(15)22-5/h6-11H,1-5H3,(H,20,21)/b9-7+
InChIKeySBTAPCYDZSGPMJ-VQHVLOKHSA-N
MW330.45 g/mol
LogP4.41
Rot. Bonds4

About (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 16592074) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID16592074
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C18H22N2O2S/c1-12-19-14(11-23-12)7-9-17(21)20-15-10-13(18(2,3)4)6-8-16(15)22-5/h6-11H,1-5H3,(H,20,21)/b9-7+
InChIKeySBTAPCYDZSGPMJ-VQHVLOKHSA-N
XLogP4.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzamide
CID 47085141
tert-butyl N-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 55970240
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
methyl 3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57148702
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
(E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 51308907
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
(E)-N-(5-methyl-1H-pyrazol-3-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 63819721
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837842
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 16592074) is (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is COc1ccc(C(C)(C)C)cc1NC(=O)/C=C/c1csc(C)n1.
What is the InChIKey of (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is SBTAPCYDZSGPMJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-19-14(11-23-12)7-9-17(21)20-15-10-13(18(2,3)4)6-8-16(15)22-5/h6-11H,1-5H3,(H,20,21)/b9-7+.
What are the key properties of (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 330.45 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-tert-butyl-2-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 16592074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).