(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine

C25H40N2S — CID 140623809

IUPAC(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
SMILESCCN1C(/C=C2/C=C(/C=C/C(C)=C\N(C)C)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C25H40N2S/c1-7-27-22-10-8-9-11-23(22)28-24(27)15-21-14-20(16-25(3,4)17-21)13-12-19(2)18-26(5)6/h12-15,18,22-24H,7-11,16-17H2,1-6H3/b13-12+,19-18-,21-15-
InChIKeyBRIHPIPAKRUILV-KDSVOXNMSA-N
MW400.68 g/mol
LogP6.39
Rot. Bonds5

About (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine

(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine (PubChem CID 140623809) has the molecular formula C25H40N2S and a molecular weight of 400.68 g/mol. Its IUPAC name is (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
PubChem CID140623809
Molecular FormulaC25H40N2S
Molecular Weight400.68 g/mol
Exact Mass400.29
IUPAC Name(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
SMILESCCN1C(/C=C2/C=C(/C=C/C(C)=C\N(C)C)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C25H40N2S/c1-7-27-22-10-8-9-11-23(22)28-24(27)15-21-14-20(16-25(3,4)17-21)13-12-19(2)18-26(5)6/h12-15,18,22-24H,7-11,16-17H2,1-6H3/b13-12+,19-18-,21-15-
InChIKeyBRIHPIPAKRUILV-KDSVOXNMSA-N
XLogP6.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623806
(1Z,3E)-4-[(3E)-3-[(3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine
CID 140623808
4-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-6-[(1Z)-1-[(1-ethylpyrrolidin-3-yl)methylsulfanyl]buta-1,3-dienyl]-5-methyl-1-(2-methylpropyl)-3,6-dihydro-2H-pyridine
CID 174310252
N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623807
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazole
CID 140625831

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine (CID 140623809) is (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine is CCN1C(/C=C2/C=C(/C=C/C(C)=C\N(C)C)CC(C)(C)C2)SC2CCCCC21.
What is the InChIKey of (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
The InChIKey is BRIHPIPAKRUILV-KDSVOXNMSA-N. The full InChI is InChI=1S/C25H40N2S/c1-7-27-22-10-8-9-11-23(22)28-24(27)15-21-14-20(16-25(3,4)17-21)13-12-19(2)18-26(5)6/h12-15,18,22-24H,7-11,16-17H2,1-6H3/b13-12+,19-18-,21-15-.
What are the key properties of (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine?
(1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine has a molecular weight of 400.68 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-[(3E)-3-[(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]-N,N,2-trimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 140623809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).