1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine

C19H25NS2 — CID 143629002

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
SMILESCc1ccsc1C(=CCCN1CCCCC1)c1sccc1C
InChIInChI=1S/C19H25NS2/c1-15-8-13-21-18(15)17(19-16(2)9-14-22-19)7-6-12-20-10-4-3-5-11-20/h7-9,13-14H,3-6,10-12H2,1-2H3
InChIKeyYYQWXJDHMZUALE-UHFFFAOYSA-N
MW331.55 g/mol
LogP5.73
Rot. Bonds5

About 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine (PubChem CID 143629002) has the molecular formula C19H25NS2 and a molecular weight of 331.55 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
PubChem CID143629002
Molecular FormulaC19H25NS2
Molecular Weight331.55 g/mol
Exact Mass331.14
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
SMILESCc1ccsc1C(=CCCN1CCCCC1)c1sccc1C
InChIInChI=1S/C19H25NS2/c1-15-8-13-21-18(15)17(19-16(2)9-14-22-19)7-6-12-20-10-4-3-5-11-20/h7-9,13-14H,3-6,10-12H2,1-2H3
InChIKeyYYQWXJDHMZUALE-UHFFFAOYSA-N
XLogP5.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine 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

(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
CID 162641304
1-[4-(3-ethylthiophen-2-yl)-4-(3-methylthiophen-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 67925349
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
1-[4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 67701413
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid
CID 118729895
1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 45263312
(2R)-2-amino-2-[(2R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 118727511
2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
CID 46225717

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine (CID 143629002) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine is Cc1ccsc1C(=CCCN1CCCCC1)c1sccc1C.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine?
The InChIKey is YYQWXJDHMZUALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS2/c1-15-8-13-21-18(15)17(19-16(2)9-14-22-19)7-6-12-20-10-4-3-5-11-20/h7-9,13-14H,3-6,10-12H2,1-2H3.
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine has a molecular weight of 331.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine is sourced from PubChem (CID 143629002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).