5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid

C23H22N2O3S — CID 22677763

IUPAC5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C23H22N2O3S/c26-22(19-11-12-20(29-19)23(27)28)25-15-13-24(14-16-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2,(H,27,28)
InChIKeyRXLHUGCEAWBTCB-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.99
Rot. Bonds5

About 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid

5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid (PubChem CID 22677763) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
PubChem CID22677763
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C23H22N2O3S/c26-22(19-11-12-20(29-19)23(27)28)25-15-13-24(14-16-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2,(H,27,28)
InChIKeyRXLHUGCEAWBTCB-UHFFFAOYSA-N
XLogP3.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid (CID 22677763) is 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1.
What is the InChIKey of 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is RXLHUGCEAWBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c26-22(19-11-12-20(29-19)23(27)28)25-15-13-24(14-16-25)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2,(H,27,28).
What are the key properties of 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid?
5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzhydrylpiperazine-1-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 22677763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).