1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride

C26H38ClNO4S2 — CID 45265824

IUPAC1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)OCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC(C)C.Cl
InChIInChI=1S/C26H37NO4S2.ClH/c1-18(2)30-16-21-9-14-32-24(21)23(25-22(10-15-33-25)17-31-19(3)4)6-5-11-27-12-7-20(8-13-27)26(28)29;/h6,9-10,14-15,18-20H,5,7-8,11-13,16-17H2,1-4H3,(H,28,29);1H
InChIKeyYDASGIHNDBWRKY-UHFFFAOYSA-N
MW528.18 g/mol
LogP6.70
Rot. Bonds12

About 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride

1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 45265824) has the molecular formula C26H38ClNO4S2 and a molecular weight of 528.18 g/mol. Its IUPAC name is 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID45265824
Molecular FormulaC26H38ClNO4S2
Molecular Weight528.18 g/mol
Exact Mass527.19
IUPAC Name1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)OCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC(C)C.Cl
InChIInChI=1S/C26H37NO4S2.ClH/c1-18(2)30-16-21-9-14-32-24(21)23(25-22(10-15-33-25)17-31-19(3)4)6-5-11-27-12-7-20(8-13-27)26(28)29;/h6,9-10,14-15,18-20H,5,7-8,11-13,16-17H2,1-4H3,(H,28,29);1H
InChIKeyYDASGIHNDBWRKY-UHFFFAOYSA-N
XLogP6.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.18
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride (CID 45265824) is 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is CC(C)OCc1ccsc1C(=CCCN1CCC(C(=O)O)CC1)c1sccc1COC(C)C.Cl.
What is the InChIKey of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is YDASGIHNDBWRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S2.ClH/c1-18(2)30-16-21-9-14-32-24(21)23(25-22(10-15-33-25)17-31-19(3)4)6-5-11-27-12-7-20(8-13-27)26(28)29;/h6,9-10,14-15,18-20H,5,7-8,11-13,16-17H2,1-4H3,(H,28,29);1H.
What are the key properties of 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride?
1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 528.18 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis[3-(propan-2-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).