(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide

C25H30N2O2S — CID 143856471

IUPAC(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1ccc(Sc2ccc(OC)cc2)cc1)=C(/C)N
InChIInChI=1S/C25H30N2O2S/c1-5-18(2)7-6-8-24(19(3)26)25(28)27-17-20-9-13-22(14-10-20)30-23-15-11-21(29-4)12-16-23/h6-16H,5,17,26H2,1-4H3,(H,27,28)/b8-6-,18-7?,24-19-
InChIKeyYPAMXRHOHSUXFK-FWTYPWBYSA-N
MW422.59 g/mol
LogP5.61
Rot. Bonds9

About (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide

(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide (PubChem CID 143856471) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide
PubChem CID143856471
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1ccc(Sc2ccc(OC)cc2)cc1)=C(/C)N
InChIInChI=1S/C25H30N2O2S/c1-5-18(2)7-6-8-24(19(3)26)25(28)27-17-20-9-13-22(14-10-20)30-23-15-11-21(29-4)12-16-23/h6-16H,5,17,26H2,1-4H3,(H,27,28)/b8-6-,18-7?,24-19-
InChIKeyYPAMXRHOHSUXFK-FWTYPWBYSA-N
XLogP5.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide?
The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide (CID 143856471) is (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide.
What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide?
The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide is CCC(C)=C/C=C\C(C(=O)NCc1ccc(Sc2ccc(OC)cc2)cc1)=C(/C)N.
What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide?
The InChIKey is YPAMXRHOHSUXFK-FWTYPWBYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-5-18(2)7-6-8-24(19(3)26)25(28)27-17-20-9-13-22(14-10-20)30-23-15-11-21(29-4)12-16-23/h6-16H,5,17,26H2,1-4H3,(H,27,28)/b8-6-,18-7?,24-19-.
What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide?
(2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide has a molecular weight of 422.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-aminoethylidene)-N-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]-6-methylocta-3,5-dienamide is sourced from PubChem (CID 143856471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).