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

C17H25BrN2O3S — CID 68853616

IUPAC1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1CC(c1cc(Br)cs1)C1(O)CCCCC1
InChIInChI=1S/C17H25BrN2O3S/c18-12-8-15(24-11-12)13(17(23)4-2-1-3-5-17)10-20-7-6-19-9-14(20)16(21)22/h8,11,13-14,19,23H,1-7,9-10H2,(H,21,22)
InChIKeyHTSJVRMYAZCQHL-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.65
Rot. Bonds5

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

1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid (PubChem CID 68853616) has the molecular formula C17H25BrN2O3S and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid
PubChem CID68853616
Molecular FormulaC17H25BrN2O3S
Molecular Weight417.37 g/mol
Exact Mass416.08
IUPAC Name1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1CC(c1cc(Br)cs1)C1(O)CCCCC1
InChIInChI=1S/C17H25BrN2O3S/c18-12-8-15(24-11-12)13(17(23)4-2-1-3-5-17)10-20-7-6-19-9-14(20)16(21)22/h8,11,13-14,19,23H,1-7,9-10H2,(H,21,22)
InChIKeyHTSJVRMYAZCQHL-UHFFFAOYSA-N
XLogP2.65
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid (CID 68853616) is 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1CC(c1cc(Br)cs1)C1(O)CCCCC1.
What is the InChIKey of 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid?
The InChIKey is HTSJVRMYAZCQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3S/c18-12-8-15(24-11-12)13(17(23)4-2-1-3-5-17)10-20-7-6-19-9-14(20)16(21)22/h8,11,13-14,19,23H,1-7,9-10H2,(H,21,22).
What are the key properties of 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid?
1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid has a molecular weight of 417.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromothiophen-2-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 68853616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).