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

C22H26N4S — CID 10156534

IUPACN'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C22H26N4S/c1-25(2)13-6-14-26(3)15-16-9-11-17(12-10-16)20-22-21(24-23-20)18-7-4-5-8-19(18)27-22/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24)
InChIKeyABVNEZCELRFJHD-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.83
Rot. Bonds7

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

N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 10156534) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID10156534
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC NameN'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1
InChIInChI=1S/C22H26N4S/c1-25(2)13-6-14-26(3)15-16-9-11-17(12-10-16)20-22-21(24-23-20)18-7-4-5-8-19(18)27-22/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24)
InChIKeyABVNEZCELRFJHD-UHFFFAOYSA-N
XLogP4.83
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 10156534) is N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)Cc1ccc(-c2n[nH]c3c2sc2ccccc23)cc1.
What is the InChIKey of N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is ABVNEZCELRFJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c1-25(2)13-6-14-26(3)15-16-9-11-17(12-10-16)20-22-21(24-23-20)18-7-4-5-8-19(18)27-22/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,24).
What are the key properties of N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[[4-(1H-[1]benzothiolo[3,2-c]pyrazol-3-yl)phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 378.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 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,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 10156534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).