N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide

C20H29N3OS2 — CID 87693852

IUPACN-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
SMILESCCN(CCCCN1CCN(c2cccc3sccc23)CC1)C(=O)CS
InChIInChI=1S/C20H29N3OS2/c1-2-22(20(24)16-25)10-4-3-9-21-11-13-23(14-12-21)18-6-5-7-19-17(18)8-15-26-19/h5-8,15,25H,2-4,9-14,16H2,1H3
InChIKeyQBDRAOOFLISSEO-UHFFFAOYSA-N
MW391.61 g/mol
LogP3.58
Rot. Bonds8

About N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide

N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide (PubChem CID 87693852) has the molecular formula C20H29N3OS2 and a molecular weight of 391.61 g/mol. Its IUPAC name is N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
PubChem CID87693852
Molecular FormulaC20H29N3OS2
Molecular Weight391.61 g/mol
Exact Mass391.18
IUPAC NameN-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
SMILESCCN(CCCCN1CCN(c2cccc3sccc23)CC1)C(=O)CS
InChIInChI=1S/C20H29N3OS2/c1-2-22(20(24)16-25)10-4-3-9-21-11-13-23(14-12-21)18-6-5-7-19-17(18)8-15-26-19/h5-8,15,25H,2-4,9-14,16H2,1H3
InChIKeyQBDRAOOFLISSEO-UHFFFAOYSA-N
XLogP3.58
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide 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

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
1-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propyl]-N-ethyl-6-oxopyridine-3-carboxamide
CID 90811641
1-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propan-1-ol
CID 158026538
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426
3-acetamido-N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]benzamide
CID 69099474
7-[5-[4-(1-benzothiophen-4-yl)piperazin-1-yl]pentyl]-1H-quinolin-2-one
CID 126682543
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
CID 66646027

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide?
The IUPAC name of N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide (CID 87693852) is N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide.
What is the SMILES notation for N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide?
The canonical SMILES for N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide is CCN(CCCCN1CCN(c2cccc3sccc23)CC1)C(=O)CS.
What is the InChIKey of N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide?
The InChIKey is QBDRAOOFLISSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS2/c1-2-22(20(24)16-25)10-4-3-9-21-11-13-23(14-12-21)18-6-5-7-19-17(18)8-15-26-19/h5-8,15,25H,2-4,9-14,16H2,1H3.
What are the key properties of N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide?
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide has a molecular weight of 391.61 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide is sourced from PubChem (CID 87693852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).