1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid

C19H24N2O2S2 — CID 118729895

IUPAC1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCNCC1C(=O)O)c1sccc1C
InChIInChI=1S/C19H24N2O2S2/c1-13-5-10-24-17(13)15(18-14(2)6-11-25-18)4-3-8-21-9-7-20-12-16(21)19(22)23/h4-6,10-11,16,20H,3,7-9,12H2,1-2H3,(H,22,23)
InChIKeyZGMNFKQJJZOIMH-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.61
Rot. Bonds6

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

1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid (PubChem CID 118729895) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid
PubChem CID118729895
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid
SMILESCc1ccsc1C(=CCCN1CCNCC1C(=O)O)c1sccc1C
InChIInChI=1S/C19H24N2O2S2/c1-13-5-10-24-17(13)15(18-14(2)6-11-25-18)4-3-8-21-9-7-20-12-16(21)19(22)23/h4-6,10-11,16,20H,3,7-9,12H2,1-2H3,(H,22,23)
InChIKeyZGMNFKQJJZOIMH-UHFFFAOYSA-N
XLogP3.61
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2S,4R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-4-fluoropyrrolidin-2-yl]acetic acid
CID 46225717
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
CID 143629002
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
CID 71664141
(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
1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
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-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 67701413
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
1-hept-6-enylpiperazine-2-carboxylic acid
CID 107008029
1-(3-methylthiophen-2-yl)-4-piperazin-1-ylbutan-1-one
CID 116920360
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid (CID 118729895) is 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid is Cc1ccsc1C(=CCCN1CCNCC1C(=O)O)c1sccc1C.
What is the InChIKey of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid?
The InChIKey is ZGMNFKQJJZOIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-13-5-10-24-17(13)15(18-14(2)6-11-25-18)4-3-8-21-9-7-20-12-16(21)19(22)23/h4-6,10-11,16,20H,3,7-9,12H2,1-2H3,(H,22,23).
What are the key properties of 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid?
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid has a molecular weight of 376.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 118729895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).