6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide

C21H25N5O2S — CID 143420829

IUPAC6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(OCCCN2CCN(c3cccc4sccc34)CC2)ncn1
InChIInChI=1S/C21H25N5O2S/c1-22-21(27)17-14-20(24-15-23-17)28-12-3-7-25-8-10-26(11-9-25)18-4-2-5-19-16(18)6-13-29-19/h2,4-6,13-15H,3,7-12H2,1H3,(H,22,27)
InChIKeyZULSEDOTAJFEAE-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.64
Rot. Bonds7

About 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide (PubChem CID 143420829) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
PubChem CID143420829
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(OCCCN2CCN(c3cccc4sccc34)CC2)ncn1
InChIInChI=1S/C21H25N5O2S/c1-22-21(27)17-14-20(24-15-23-17)28-12-3-7-25-8-10-26(11-9-25)18-4-2-5-19-16(18)6-13-29-19/h2,4-6,13-15H,3,7-12H2,1H3,(H,22,27)
InChIKeyZULSEDOTAJFEAE-UHFFFAOYSA-N
XLogP2.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide 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

1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-chloro-3-methoxy-5-methylbenzamide
CID 141277053
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] acetate;molecular hydrogen
CID 144550125
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
CID 67504747
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
3-acetamido-N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]benzamide
CID 69099474
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
CID 122172695
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl] 2-iodopropanoate
CID 121275605
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
CID 66646027
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea;hydrochloride
CID 66646026

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide (CID 143420829) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(OCCCN2CCN(c3cccc4sccc34)CC2)ncn1.
What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide?
The InChIKey is ZULSEDOTAJFEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-22-21(27)17-14-20(24-15-23-17)28-12-3-7-25-8-10-26(11-9-25)18-4-2-5-19-16(18)6-13-29-19/h2,4-6,13-15H,3,7-12H2,1H3,(H,22,27).
What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide?
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 143420829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).