1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone

C21H24N4OS — CID 26403529

IUPAC1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncccc2CNCc2cc3ccccc3s2)CC1
InChIInChI=1S/C21H24N4OS/c1-16(26)24-9-11-25(12-10-24)21-18(6-4-8-23-21)14-22-15-19-13-17-5-2-3-7-20(17)27-19/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeyZGPBEZCCDBKEJT-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.25
Rot. Bonds5

About 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 26403529) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID26403529
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncccc2CNCc2cc3ccccc3s2)CC1
InChIInChI=1S/C21H24N4OS/c1-16(26)24-9-11-25(12-10-24)21-18(6-4-8-23-21)14-22-15-19-13-17-5-2-3-7-20(17)27-19/h2-8,13,22H,9-12,14-15H2,1H3
InChIKeyZGPBEZCCDBKEJT-UHFFFAOYSA-N
XLogP3.25
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[3-[[(2-chloro-4-fluorophenyl)methylamino]methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 45228706
N-[[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methylthiophene-2-carboxamide
CID 25453222
1-[4-[[[2-(azocan-1-yl)-3-pyridinyl]methylamino]methyl]thiophen-2-yl]ethanone
CID 42195517
N-[[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methoxy-4-methylbenzamide
CID 42567102
N-[[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 42461962
N-[[2-(4-acetylpiperazin-1-yl)-3-pyridinyl]methyl]-2-pyrazol-1-ylbutanamide
CID 56752725
3-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1-benzothiophene-2-carboxamide
CID 38543150
1-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]indole-2-carboxamide
CID 29029683
(2S,6S)-2,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]morpholine-4-carboxamide
CID 95176272
2-methoxy-N-[[2-[4-(2-methoxyacetyl)piperazin-1-yl]-3-pyridinyl]methyl]acetamide
CID 71876650
1-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
CID 176933932
N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62286453

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 26403529) is 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncccc2CNCc2cc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is ZGPBEZCCDBKEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16(26)24-9-11-25(12-10-24)21-18(6-4-8-23-21)14-22-15-19-13-17-5-2-3-7-20(17)27-19/h2-8,13,22H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 380.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(1-benzothiophen-2-ylmethylamino)methyl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 26403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).