cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

C23H26N2O4S — CID 164556788

IUPACcyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=CN1CCN(C(=O)CSc2ccc(C(=O)O)cc2)CC1.c1ccc(C2CC2)cc1
InChIInChI=1S/C14H16N2O4S.C9H10/c17-10-15-5-7-16(8-6-15)13(18)9-21-12-3-1-11(2-4-12)14(19)20;1-2-4-8(5-3-1)9-6-7-9/h1-4,10H,5-9H2,(H,19,20);1-5,9H,6-7H2
InChIKeyKVLLFFSHVUGGSU-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.34
Rot. Bonds6

About cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid

cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 164556788) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Namecyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID164556788
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Namecyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=CN1CCN(C(=O)CSc2ccc(C(=O)O)cc2)CC1.c1ccc(C2CC2)cc1
InChIInChI=1S/C14H16N2O4S.C9H10/c17-10-15-5-7-16(8-6-15)13(18)9-21-12-3-1-11(2-4-12)14(19)20;1-2-4-8(5-3-1)9-6-7-9/h1-4,10H,5-9H2,(H,19,20);1-5,9H,6-7H2
InChIKeyKVLLFFSHVUGGSU-UHFFFAOYSA-N
XLogP3.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene
CID 164556781
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 164556681
4-[2-(azocan-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43242305
cyclopropylbenzene;4-[2-(4-hydroxyphenoxy)acetyl]piperazine-1-carbaldehyde
CID 164556779
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556692
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 2740764
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344

Frequently Asked Questions

What is the IUPAC name of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid (CID 164556788) is cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is O=CN1CCN(C(=O)CSc2ccc(C(=O)O)cc2)CC1.c1ccc(C2CC2)cc1.
What is the InChIKey of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is KVLLFFSHVUGGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.C9H10/c17-10-15-5-7-16(8-6-15)13(18)9-21-12-3-1-11(2-4-12)14(19)20;1-2-4-8(5-3-1)9-6-7-9/h1-4,10H,5-9H2,(H,19,20);1-5,9H,6-7H2.
What are the key properties of cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid?
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 426.54 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 164556788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).