N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine

C23H28N4S — CID 10271853

IUPACN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine
SMILESCN(C)CCCCCNCc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C23H28N4S/c1-27(2)15-7-3-6-14-24-16-17-10-12-18(13-11-17)21-23-22(26-25-21)19-8-4-5-9-20(19)28-23/h4-5,8-13,24H,3,6-7,14-16H2,1-2H3,(H,25,26)
InChIKeyHPSWDBKEHWKAGG-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.27
Rot. Bonds9

About N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine

N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine (PubChem CID 10271853) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine.

Molecular Properties

Compound NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine
PubChem CID10271853
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC NameN-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine
SMILESCN(C)CCCCCNCc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C23H28N4S/c1-27(2)15-7-3-6-14-24-16-17-10-12-18(13-11-17)21-23-22(26-25-21)19-8-4-5-9-20(19)28-23/h4-5,8-13,24H,3,6-7,14-16H2,1-2H3,(H,25,26)
InChIKeyHPSWDBKEHWKAGG-UHFFFAOYSA-N
XLogP5.27
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Benzo[b]thiophen-2-yl)-6-((4-methylpiperazin-1-yl)methyl)-1,4-dihydroindeno[1,2-c]pyrazole
CID 44414995
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoro-1-benzothiophen-2-yl)methanamine
CID 86808974
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-morpholin-4-ylethanamine
CID 9886831
N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 10109386
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N-methylpyridin-4-amine
CID 10109725
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-2-pyridin-4-ylethanamine
CID 10110583
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CID 10112025
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]pyridin-4-amine
CID 10155217
N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 10156534
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 10270170
3-thiophen-2-yl-2H-[1]benzothiolo[3,2-c]pyrazole
CID 18415853
3-phenyl-1H-[1]benzothieno[3,2-c]pyrazole
CID 18416009

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine?
The IUPAC name of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine (CID 10271853) is N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine.
What is the SMILES notation for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine?
The canonical SMILES for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine is CN(C)CCCCCNCc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1.
What is the InChIKey of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine?
The InChIKey is HPSWDBKEHWKAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c1-27(2)15-7-3-6-14-24-16-17-10-12-18(13-11-17)21-23-22(26-25-21)19-8-4-5-9-20(19)28-23/h4-5,8-13,24H,3,6-7,14-16H2,1-2H3,(H,25,26).
What are the key properties of N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine?
N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine has a molecular weight of 392.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N',N'-dimethylpentane-1,5-diamine is sourced from PubChem (CID 10271853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).