1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane

C22H37N2PS — CID 145363076

IUPAC1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane
SMILESC=C(CC)N1CCCCC1CC.CPCC1=CSC(C2=CCCC=C2)N1
InChIInChI=1S/C11H16NPS.C11H21N/c1-13-7-10-8-14-11(12-10)9-5-3-2-4-6-9;1-4-10(3)12-9-7-6-8-11(12)5-2/h3,5-6,8,11-13H,2,4,7H2,1H3;11H,3-9H2,1-2H3
InChIKeyGCSHGOFIXSEWSJ-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.25
Rot. Bonds6

About 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane

1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane (PubChem CID 145363076) has the molecular formula C22H37N2PS and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane.

Molecular Properties

Compound Name1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane
PubChem CID145363076
Molecular FormulaC22H37N2PS
Molecular Weight392.59 g/mol
Exact Mass392.24
IUPAC Name1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane
SMILESC=C(CC)N1CCCCC1CC.CPCC1=CSC(C2=CCCC=C2)N1
InChIInChI=1S/C11H16NPS.C11H21N/c1-13-7-10-8-14-11(12-10)9-5-3-2-4-6-9;1-4-10(3)12-9-7-6-8-11(12)5-2/h3,5-6,8,11-13H,2,4,7H2,1H3;11H,3-9H2,1-2H3
InChIKeyGCSHGOFIXSEWSJ-UHFFFAOYSA-N
XLogP6.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane 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-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine
CID 137414309

Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane?
The IUPAC name of 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane (CID 145363076) is 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane.
What is the SMILES notation for 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane?
The canonical SMILES for 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane is C=C(CC)N1CCCCC1CC.CPCC1=CSC(C2=CCCC=C2)N1.
What is the InChIKey of 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane?
The InChIKey is GCSHGOFIXSEWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NPS.C11H21N/c1-13-7-10-8-14-11(12-10)9-5-3-2-4-6-9;1-4-10(3)12-9-7-6-8-11(12)5-2/h3,5-6,8,11-13H,2,4,7H2,1H3;11H,3-9H2,1-2H3.
What are the key properties of 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane?
1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane has a molecular weight of 392.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-2-ethylpiperidine;(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl-methylphosphane is sourced from PubChem (CID 145363076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).