(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

C20H29NO2S — CID 86971629

IUPAC(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCC2CCCOC2C(C)(C)C)cc1
InChIInChI=1S/C20H29NO2S/c1-20(2,3)19-16(6-5-13-23-19)14-21-18(22)12-9-15-7-10-17(24-4)11-8-15/h7-12,16,19H,5-6,13-14H2,1-4H3,(H,21,22)/b12-9+
InChIKeyZGFYDTHLVQLRFT-FMIVXFBMSA-N
MW347.52 g/mol
LogP4.38
Rot. Bonds5

About (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide

(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (PubChem CID 86971629) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
PubChem CID86971629
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
SMILESCSc1ccc(/C=C/C(=O)NCC2CCCOC2C(C)(C)C)cc1
InChIInChI=1S/C20H29NO2S/c1-20(2,3)19-16(6-5-13-23-19)14-21-18(22)12-9-15-7-10-17(24-4)11-8-15/h7-12,16,19H,5-6,13-14H2,1-4H3,(H,21,22)/b12-9+
InChIKeyZGFYDTHLVQLRFT-FMIVXFBMSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.38
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-[(2-tert-butyloxan-3-yl)methyl]-2-chloro-5-methylsulfanylbenzamide
CID 86971614
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86971606
(Z)-N-(2-hydroxyethyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 141167180
N-[2-hydroxy-2-(oxan-4-yl)-2-phenylethyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 171137086
4-(aminomethyl)-N-[(2-tert-butyloxan-3-yl)methyl]benzamide
CID 119330460
1-amino-N-[(2-tert-butyloxan-3-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119795864
3-amino-N-[(2-tert-butyloxan-3-yl)methyl]-3-phenylpropanamide
CID 119951819
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 71807011
7-amino-N-[(2-tert-butyloxan-3-yl)methyl]heptanamide;hydrochloride
CID 119795866
(E)-3-[4-(methoxymethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 110497183
3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2792148

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide (CID 86971629) is (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is CSc1ccc(/C=C/C(=O)NCC2CCCOC2C(C)(C)C)cc1.
What is the InChIKey of (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
The InChIKey is ZGFYDTHLVQLRFT-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-20(2,3)19-16(6-5-13-23-19)14-21-18(22)12-9-15-7-10-17(24-4)11-8-15/h7-12,16,19H,5-6,13-14H2,1-4H3,(H,21,22)/b12-9+.
What are the key properties of (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide?
(E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide has a molecular weight of 347.52 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-tert-butyloxan-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 86971629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).