(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine

C28H32N2OS — CID 19744757

IUPAC(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(CSc2cccc(-c3cnco3)c2)c1
InChIInChI=1S/C28H32N2OS/c1-5-30(16-8-6-7-15-28(2,3)4)20-23-11-9-12-24(17-23)21-32-26-14-10-13-25(18-26)27-19-29-22-31-27/h6,8-14,17-19,22H,5,16,20-21H2,1-4H3/b8-6+
InChIKeyNXTBXCVKBFROGM-SOFGYWHQSA-N
MW444.64 g/mol
LogP7.06
Rot. Bonds9

About (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine

(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19744757) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

Compound Name(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
PubChem CID19744757
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(CSc2cccc(-c3cnco3)c2)c1
InChIInChI=1S/C28H32N2OS/c1-5-30(16-8-6-7-15-28(2,3)4)20-23-11-9-12-24(17-23)21-32-26-14-10-13-25(18-26)27-19-29-22-31-27/h6,8-14,17-19,22H,5,16,20-21H2,1-4H3/b8-6+
InChIKeyNXTBXCVKBFROGM-SOFGYWHQSA-N
XLogP7.06
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The IUPAC name of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 19744757) is (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine.
What is the SMILES notation for (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The canonical SMILES for (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(CSc2cccc(-c3cnco3)c2)c1.
What is the InChIKey of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
The InChIKey is NXTBXCVKBFROGM-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H32N2OS/c1-5-30(16-8-6-7-15-28(2,3)4)20-23-11-9-12-24(17-23)21-32-26-14-10-13-25(18-26)27-19-29-22-31-27/h6,8-14,17-19,22H,5,16,20-21H2,1-4H3/b8-6+.
What are the key properties of (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine?
(E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 444.64 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-6,6-dimethyl-N-[[3-[[3-(1,3-oxazol-5-yl)phenyl]sulfanylmethyl]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).