(4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone

C23H31N3OS — CID 52948312

IUPAC(4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone
SMILESO=C(c1ccc2scc(CN3CCCCC3)c2c1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C23H31N3OS/c27-23(26-13-11-25(12-14-26)20-5-4-6-20)18-7-8-22-21(15-18)19(17-28-22)16-24-9-2-1-3-10-24/h7-8,15,17,20H,1-6,9-14,16H2
InChIKeyWCSJFPHTFPWKRA-UHFFFAOYSA-N
MW397.59 g/mol
LogP4.20
Rot. Bonds4

About (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone

(4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone (PubChem CID 52948312) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone
PubChem CID52948312
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name(4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone
SMILESO=C(c1ccc2scc(CN3CCCCC3)c2c1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C23H31N3OS/c27-23(26-13-11-25(12-14-26)20-5-4-6-20)18-7-8-22-21(15-18)19(17-28-22)16-24-9-2-1-3-10-24/h7-8,15,17,20H,1-6,9-14,16H2
InChIKeyWCSJFPHTFPWKRA-UHFFFAOYSA-N
XLogP4.20
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone with MolForge

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Related Compounds

1-(Benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
(5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)[4-(prop-2-en-1-yl)piperazin-1-yl]methanone
CID 6466553
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-1-benzothiophene-5-carboxamide
CID 9994171
N-[(3R)-1-azabicyclo[2.2.2]oct-3-yl]-1-benzothiophene-6-carboxamide
CID 11543786
Benzo[b]thiophene-2-carboxylic acid (1-aza-bicyclo[2.2.2]oct-3-yl)-amide
CID 17982621
(4-Cyclobutylpiperazin-1-yl)(3-(piperidine-1-carbonyl)benzo[b]thiophen-5-yl)methanone
CID 52941001
(4-Isopropylpiperazin-1-yl)(3-(piperidin-1-ylmethyl)benzo[b]thiophen-5-yl)methanone
CID 52946526
2-[1-[1-(5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 66605661
(6S)-1,6-dibenzyl-4-(5-methyl-1-benzothiophene-2-carbonyl)piperazin-2-one
CID 122600535
1-(Benzothiophen-2-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481409
7-[2-(aminomethyl)phenyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
CID 10363061
4-[1-Benzyl(4-piperidyl)]piperazinyl 2-thienyl ketone
CID 1131749

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone?
The IUPAC name of (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone (CID 52948312) is (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone.
What is the SMILES notation for (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone?
The canonical SMILES for (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone is O=C(c1ccc2scc(CN3CCCCC3)c2c1)N1CCN(C2CCC2)CC1.
What is the InChIKey of (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone?
The InChIKey is WCSJFPHTFPWKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c27-23(26-13-11-25(12-14-26)20-5-4-6-20)18-7-8-22-21(15-18)19(17-28-22)16-24-9-2-1-3-10-24/h7-8,15,17,20H,1-6,9-14,16H2.
What are the key properties of (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone?
(4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone has a molecular weight of 397.59 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutylpiperazin-1-yl)-[3-(piperidin-1-ylmethyl)-1-benzothiophen-5-yl]methanone is sourced from PubChem (CID 52948312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).