3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea

C22H32N6O2S — CID 66646027

IUPAC3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(C)C=C(OCCCN2CCN(c3cccc4sccc34)CC2)NN1
InChIInChI=1S/C22H32N6O2S/c1-22(23-21(29)26(2)3)16-20(24-25-22)30-14-5-9-27-10-12-28(13-11-27)18-6-4-7-19-17(18)8-15-31-19/h4,6-8,15-16,24-25H,5,9-14H2,1-3H3,(H,23,29)
InChIKeyVMVYXPLHCSOWJK-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.37
Rot. Bonds7

About 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea

3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea (PubChem CID 66646027) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
PubChem CID66646027
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(C)C=C(OCCCN2CCN(c3cccc4sccc34)CC2)NN1
InChIInChI=1S/C22H32N6O2S/c1-22(23-21(29)26(2)3)16-20(24-25-22)30-14-5-9-27-10-12-28(13-11-27)18-6-4-7-19-17(18)8-15-31-19/h4,6-8,15-16,24-25H,5,9-14H2,1-3H3,(H,23,29)
InChIKeyVMVYXPLHCSOWJK-UHFFFAOYSA-N
XLogP2.37
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-N-methylpyrimidine-4-carboxamide
CID 143420829
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N,N-dimethylcarbamate
CID 89435496
1-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-1-methylpyrazol-3-yl]ethanone;hydrochloride
CID 57499624
N-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-N-ethyl-2-sulfanylacetamide
CID 87693852
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
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]-N-chloro-3-methoxy-5-methylbenzamide
CID 141277053
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]isoquinoline
CID 155803097
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-2,4-dihydro-1H-quinazolin-4-ol
CID 57499591
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
1-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]ethyl N,N-dimethylcarbamate
CID 89435467

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea (CID 66646027) is 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea is CN(C)C(=O)NC1(C)C=C(OCCCN2CCN(c3cccc4sccc34)CC2)NN1.
What is the InChIKey of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea?
The InChIKey is VMVYXPLHCSOWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-22(23-21(29)26(2)3)16-20(24-25-22)30-14-5-9-27-10-12-28(13-11-27)18-6-4-7-19-17(18)8-15-31-19/h4,6-8,15-16,24-25H,5,9-14H2,1-3H3,(H,23,29).
What are the key properties of 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea?
3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea has a molecular weight of 444.61 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methyl-1,2-dihydropyrazol-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 66646027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).