4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid

C17H25ClN2O3S — CID 174517430

IUPAC4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2ccsc2Cl)C2(O)CCCCC2)CC1
InChIInChI=1S/C17H25ClN2O3S/c18-15-13(4-11-24-15)14(17(23)5-2-1-3-6-17)12-19-7-9-20(10-8-19)16(21)22/h4,11,14,23H,1-3,5-10,12H2,(H,21,22)
InChIKeyBUQKXKRJTBYYLS-UHFFFAOYSA-N
MW372.92 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid

4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (PubChem CID 174517430) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
PubChem CID174517430
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2ccsc2Cl)C2(O)CCCCC2)CC1
InChIInChI=1S/C17H25ClN2O3S/c18-15-13(4-11-24-15)14(17(23)5-2-1-3-6-17)12-19-7-9-20(10-8-19)16(21)22/h4,11,14,23H,1-3,5-10,12H2,(H,21,22)
InChIKeyBUQKXKRJTBYYLS-UHFFFAOYSA-N
XLogP3.48
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (CID 174517430) is 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC(c2ccsc2Cl)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is BUQKXKRJTBYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3S/c18-15-13(4-11-24-15)14(17(23)5-2-1-3-6-17)12-19-7-9-20(10-8-19)16(21)22/h4,11,14,23H,1-3,5-10,12H2,(H,21,22).
What are the key properties of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 372.92 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174517430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).