(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone

C22H33N3O3S — CID 71836388

IUPAC(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
SMILESCCCCN1CCN(C(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)CC1
InChIInChI=1S/C22H33N3O3S/c1-2-3-6-23-7-9-24(10-8-23)21(26)17-4-5-19-18(15-17)16-20(29-19)22(27)25-11-13-28-14-12-25/h16-17H,2-15H2,1H3
InChIKeyIHGFSISDGXSUKK-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.27
Rot. Bonds5

About (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone

(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone (PubChem CID 71836388) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone.

Molecular Properties

Compound Name(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
PubChem CID71836388
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
SMILESCCCCN1CCN(C(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)CC1
InChIInChI=1S/C22H33N3O3S/c1-2-3-6-23-7-9-24(10-8-23)21(26)17-4-5-19-18(15-17)16-20(29-19)22(27)25-11-13-28-14-12-25/h16-17H,2-15H2,1H3
InChIKeyIHGFSISDGXSUKK-UHFFFAOYSA-N
XLogP2.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone with MolForge

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Related Compounds

[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587
(4-cyclopentylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187893
(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 95108792
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95108747
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 71836473
ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 95109226
(5S)-N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109227
N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188087
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410

Frequently Asked Questions

What is the IUPAC name of (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The IUPAC name of (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone (CID 71836388) is (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone.
What is the SMILES notation for (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The canonical SMILES for (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone is CCCCN1CCN(C(=O)C2CCc3sc(C(=O)N4CCOCC4)cc3C2)CC1.
What is the InChIKey of (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The InChIKey is IHGFSISDGXSUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-2-3-6-23-7-9-24(10-8-23)21(26)17-4-5-19-18(15-17)16-20(29-19)22(27)25-11-13-28-14-12-25/h16-17H,2-15H2,1H3.
What are the key properties of (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone has a molecular weight of 419.59 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone is sourced from PubChem (CID 71836388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).