5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde

C17H20N2O2S — CID 86655592

IUPAC5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde
SMILESCC(C)N1CCN(C(=O)c2ccc3scc(C=O)c3c2)CC1
InChIInChI=1S/C17H20N2O2S/c1-12(2)18-5-7-19(8-6-18)17(21)13-3-4-16-15(9-13)14(10-20)11-22-16/h3-4,9-12H,5-8H2,1-2H3
InChIKeyPYOUYCWCWNDHJZ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.88
Rot. Bonds3

About 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde

5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde (PubChem CID 86655592) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde
PubChem CID86655592
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde
SMILESCC(C)N1CCN(C(=O)c2ccc3scc(C=O)c3c2)CC1
InChIInChI=1S/C17H20N2O2S/c1-12(2)18-5-7-19(8-6-18)17(21)13-3-4-16-15(9-13)14(10-20)11-22-16/h3-4,9-12H,5-8H2,1-2H3
InChIKeyPYOUYCWCWNDHJZ-UHFFFAOYSA-N
XLogP2.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(piperidine-1-carbonyl)-1-benzothiophen-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25060127
[3-(piperidin-1-ylmethyl)-1-benzothiophen-6-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25060389
(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 138041779
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
[3-(aminomethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584943
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
(4-cyclobutylpiperazin-1-yl)-[3-(piperidine-1-carbonyl)-1-benzothiophen-5-yl]methanone
CID 52941001
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256
[3-(2-aminoethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 62591369

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde (CID 86655592) is 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde is CC(C)N1CCN(C(=O)c2ccc3scc(C=O)c3c2)CC1.
What is the InChIKey of 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde?
The InChIKey is PYOUYCWCWNDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12(2)18-5-7-19(8-6-18)17(21)13-3-4-16-15(9-13)14(10-20)11-22-16/h3-4,9-12H,5-8H2,1-2H3.
What are the key properties of 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde?
5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde has a molecular weight of 316.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylpiperazine-1-carbonyl)-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 86655592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).