(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

C18H22N2OS — CID 108760236

IUPAC(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C18H22N2OS/c1-13-20-16(12-22-13)11-19-17(21)10-7-14-5-8-15(9-6-14)18(2,3)4/h5-10,12H,11H2,1-4H3,(H,19,21)/b10-7+
InChIKeyQDPGUCNAKUNKQT-JXMROGBWSA-N
MW314.45 g/mol
LogP4.08
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (PubChem CID 108760236) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
PubChem CID108760236
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
SMILESCc1nc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C18H22N2OS/c1-13-20-16(12-22-13)11-19-17(21)10-7-14-5-8-15(9-6-14)18(2,3)4/h5-10,12H,11H2,1-4H3,(H,19,21)/b10-7+
InChIKeyQDPGUCNAKUNKQT-JXMROGBWSA-N
XLogP4.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.08
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

(E)-3-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 47352836
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
4-[3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3-oxoprop-1-enyl]benzoic acid
CID 91941412
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-[2-(4-methylphenoxy)ethyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26063445
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
CID 26053102
N-(2-cyanopropyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 72690308
(E)-3-(3-aminophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]prop-2-enamide
CID 106047459
N,2,2-trimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115748996
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641
(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide
CID 108760384

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide (CID 108760236) is (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is Cc1nc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2)cs1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
The InChIKey is QDPGUCNAKUNKQT-JXMROGBWSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-20-16(12-22-13)11-19-17(21)10-7-14-5-8-15(9-6-14)18(2,3)4/h5-10,12H,11H2,1-4H3,(H,19,21)/b10-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide has a molecular weight of 314.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 108760236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).