(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

C18H28N2O2S — CID 30888923

IUPAC(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C18H28N2O2S/c1-13-10-20(11-14(2)22-13)18(4,5)12-19-17(21)9-8-16-7-6-15(3)23-16/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/b9-8+/t13-,14+
InChIKeyUBAHEHWSIQCQCC-DTEKQVELSA-N
MW336.50 g/mol
LogP3.07
Rot. Bonds5

About (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide

(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (PubChem CID 30888923) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
PubChem CID30888923
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C18H28N2O2S/c1-13-10-20(11-14(2)22-13)18(4,5)12-19-17(21)9-8-16-7-6-15(3)23-16/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/b9-8+/t13-,14+
InChIKeyUBAHEHWSIQCQCC-DTEKQVELSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.07
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

(E)-3-(2-bromophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
CID 43064141
(E)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(3-methylphenyl)prop-2-enamide
CID 30888907
(E)-3-(4-bromophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
CID 43064134
(E)-N-(2-hydroxy-2-methylpentyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 113246004
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]prop-2-enamide
CID 43064123
(E)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 43389925
(E)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 103840093
(E)-N-(3-methyl-2-propan-2-ylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 102914905
(E)-N-(2-ethylbutyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 115612726
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898358
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
N-(3-hydroxy-2-methylpropyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 77055780

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide (CID 30888923) is (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCC(C)(C)N2C[C@@H](C)O[C@@H](C)C2)s1.
What is the InChIKey of (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is UBAHEHWSIQCQCC-DTEKQVELSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13-10-20(11-14(2)22-13)18(4,5)12-19-17(21)9-8-16-7-6-15(3)23-16/h6-9,13-14H,10-12H2,1-5H3,(H,19,21)/b9-8+/t13-,14+.
What are the key properties of (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide?
(E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 336.50 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-3-(5-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 30888923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).