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

C17H25BrN2O3S — CID 68852216

IUPAC4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2cc(Br)cs2)C2(O)CCCCC2)CC1
InChIInChI=1S/C17H25BrN2O3S/c18-13-10-15(24-12-13)14(17(23)4-2-1-3-5-17)11-19-6-8-20(9-7-19)16(21)22/h10,12,14,23H,1-9,11H2,(H,21,22)
InChIKeyVRBSUYXLULOURU-UHFFFAOYSA-N
MW417.37 g/mol
LogP3.59
Rot. Bonds4

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

4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (PubChem CID 68852216) has the molecular formula C17H25BrN2O3S and a molecular weight of 417.37 g/mol. Its IUPAC name is 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
PubChem CID68852216
Molecular FormulaC17H25BrN2O3S
Molecular Weight417.37 g/mol
Exact Mass416.08
IUPAC Name4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2cc(Br)cs2)C2(O)CCCCC2)CC1
InChIInChI=1S/C17H25BrN2O3S/c18-13-10-15(24-12-13)14(17(23)4-2-1-3-5-17)11-19-6-8-20(9-7-19)16(21)22/h10,12,14,23H,1-9,11H2,(H,21,22)
InChIKeyVRBSUYXLULOURU-UHFFFAOYSA-N
XLogP3.59
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (CID 68852216) is 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC(c2cc(Br)cs2)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is VRBSUYXLULOURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3S/c18-13-10-15(24-12-13)14(17(23)4-2-1-3-5-17)11-19-6-8-20(9-7-19)16(21)22/h10,12,14,23H,1-9,11H2,(H,21,22).
What are the key properties of 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 417.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68852216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).