2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid

C17H17N3O2S — CID 68529367

IUPAC2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid
SMILESO=C(O)c1ccccc1C#CCN1CCN(c2nccs2)CC1
InChIInChI=1S/C17H17N3O2S/c21-16(22)15-6-2-1-4-14(15)5-3-8-19-9-11-20(12-10-19)17-18-7-13-23-17/h1-2,4,6-7,13H,8-12H2,(H,21,22)
InChIKeyOWMNCZJXKGULPF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.02
Rot. Bonds3

About 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid

2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid (PubChem CID 68529367) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid
PubChem CID68529367
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid
SMILESO=C(O)c1ccccc1C#CCN1CCN(c2nccs2)CC1
InChIInChI=1S/C17H17N3O2S/c21-16(22)15-6-2-1-4-14(15)5-3-8-19-9-11-20(12-10-19)17-18-7-13-23-17/h1-2,4,6-7,13H,8-12H2,(H,21,22)
InChIKeyOWMNCZJXKGULPF-UHFFFAOYSA-N
XLogP2.02
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid (CID 68529367) is 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid is O=C(O)c1ccccc1C#CCN1CCN(c2nccs2)CC1.
What is the InChIKey of 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid?
The InChIKey is OWMNCZJXKGULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-16(22)15-6-2-1-4-14(15)5-3-8-19-9-11-20(12-10-19)17-18-7-13-23-17/h1-2,4,6-7,13H,8-12H2,(H,21,22).
What are the key properties of 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid?
2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid has a molecular weight of 327.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 68529367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).