(E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one

C19H26N2O2S — CID 155878273

IUPAC(E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one
SMILESCOc1ccc(NC2CSC3(C2)CN(C(=O)/C=C/C(C)C)C3)cc1
InChIInChI=1S/C19H26N2O2S/c1-14(2)4-9-18(22)21-12-19(13-21)10-16(11-24-19)20-15-5-7-17(23-3)8-6-15/h4-9,14,16,20H,10-13H2,1-3H3/b9-4+
InChIKeyVXZWUZCXRNWUFW-RUDMXATFSA-N
MW346.50 g/mol
LogP3.41
Rot. Bonds5

About (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one

(E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one (PubChem CID 155878273) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one
PubChem CID155878273
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name(E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one
SMILESCOc1ccc(NC2CSC3(C2)CN(C(=O)/C=C/C(C)C)C3)cc1
InChIInChI=1S/C19H26N2O2S/c1-14(2)4-9-18(22)21-12-19(13-21)10-16(11-24-19)20-15-5-7-17(23-3)8-6-15/h4-9,14,16,20H,10-13H2,1-3H3/b9-4+
InChIKeyVXZWUZCXRNWUFW-RUDMXATFSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydrofuran-4-yl-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 155878488
2-(4-methoxyphenyl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131649083
(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
4-(4-methoxyanilino)-N,N-dimethylpiperidine-1-carboxamide
CID 83201733
4-[4-(4-methoxyphenoxy)anilino]piperidine-1-carboxylic acid
CID 166692462
methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
(4S)-3-formyl-N-(4-methoxyphenyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxamide
CID 682155
N-(4-methoxyphenyl)spiro[4.5]decan-8-amine
CID 114817121
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one (CID 155878273) is (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one is COc1ccc(NC2CSC3(C2)CN(C(=O)/C=C/C(C)C)C3)cc1.
What is the InChIKey of (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one?
The InChIKey is VXZWUZCXRNWUFW-RUDMXATFSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-14(2)4-9-18(22)21-12-19(13-21)10-16(11-24-19)20-15-5-7-17(23-3)8-6-15/h4-9,14,16,20H,10-13H2,1-3H3/b9-4+.
What are the key properties of (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one?
(E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one has a molecular weight of 346.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[7-(4-methoxyanilino)-5-thia-2-azaspiro[3.4]octan-2-yl]-4-methylpent-2-en-1-one is sourced from PubChem (CID 155878273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).