(2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide

C27H39N5O2S — CID 143535466

IUPAC(2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide
SMILESC=C/C=C(/C)C(=O)NC.C=C1/C(C)=C(/c2ccc(OCCN(C)C)cc2)S/N=C(CCC)\N=C/1N
InChIInChI=1S/C20H28N4OS.C7H11NO/c1-6-7-18-22-20(21)15(3)14(2)19(26-23-18)16-8-10-17(11-9-16)25-13-12-24(4)5;1-4-5-6(2)7(9)8-3/h8-11H,3,6-7,12-13H2,1-2,4-5H3,(H2,21,22,23);4-5H,1H2,2-3H3,(H,8,9)/b19-14-;6-5-
InChIKeyNJCLLEHFBBNLCK-YOCKDFCLSA-N
MW497.71 g/mol
LogP5.00
Rot. Bonds9

About (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide

(2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide (PubChem CID 143535466) has the molecular formula C27H39N5O2S and a molecular weight of 497.71 g/mol. Its IUPAC name is (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide
PubChem CID143535466
Molecular FormulaC27H39N5O2S
Molecular Weight497.71 g/mol
Exact Mass497.28
IUPAC Name(2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide
SMILESC=C/C=C(/C)C(=O)NC.C=C1/C(C)=C(/c2ccc(OCCN(C)C)cc2)S/N=C(CCC)\N=C/1N
InChIInChI=1S/C20H28N4OS.C7H11NO/c1-6-7-18-22-20(21)15(3)14(2)19(26-23-18)16-8-10-17(11-9-16)25-13-12-24(4)5;1-4-5-6(2)7(9)8-3/h8-11H,3,6-7,12-13H2,1-2,4-5H3,(H2,21,22,23);4-5H,1H2,2-3H3,(H,8,9)/b19-14-;6-5-
InChIKeyNJCLLEHFBBNLCK-YOCKDFCLSA-N
XLogP5.00
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide?
The IUPAC name of (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide (CID 143535466) is (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide.
What is the SMILES notation for (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide?
The canonical SMILES for (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide is C=C/C=C(/C)C(=O)NC.C=C1/C(C)=C(/c2ccc(OCCN(C)C)cc2)S/N=C(CCC)\N=C/1N.
What is the InChIKey of (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide?
The InChIKey is NJCLLEHFBBNLCK-YOCKDFCLSA-N. The full InChI is InChI=1S/C20H28N4OS.C7H11NO/c1-6-7-18-22-20(21)15(3)14(2)19(26-23-18)16-8-10-17(11-9-16)25-13-12-24(4)5;1-4-5-6(2)7(9)8-3/h8-11H,3,6-7,12-13H2,1-2,4-5H3,(H2,21,22,23);4-5H,1H2,2-3H3,(H,8,9)/b19-14-;6-5-.
What are the key properties of (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide?
(2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide has a molecular weight of 497.71 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7Z)-8-[4-[2-(dimethylamino)ethoxy]phenyl]-7-methyl-6-methylidene-3-propyl-1,2,4-thiadiazocin-5-amine;(2Z)-N,2-dimethylpenta-2,4-dienamide is sourced from PubChem (CID 143535466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).