N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine

C24H27N5OS — CID 46879721

IUPACN'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C24H27N5OS/c1-28(2)8-9-29(3)20-11-17(19-13-25-26-14-19)12-22-23(20)27-24(31-22)18-10-16-6-4-5-7-21(16)30-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)
InChIKeyZXWHNSCCOSNSOJ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.40
Rot. Bonds6

About N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 46879721) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID46879721
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC NameN'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12
InChIInChI=1S/C24H27N5OS/c1-28(2)8-9-29(3)20-11-17(19-13-25-26-14-19)12-22-23(20)27-24(31-22)18-10-16-6-4-5-7-21(16)30-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)
InChIKeyZXWHNSCCOSNSOJ-UHFFFAOYSA-N
XLogP4.40
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 46879721) is N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc(C3COc4ccccc4C3)nc12.
What is the InChIKey of N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is ZXWHNSCCOSNSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-28(2)8-9-29(3)20-11-17(19-13-25-26-14-19)12-22-23(20)27-24(31-22)18-10-16-6-4-5-7-21(16)30-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26).
What are the key properties of N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 433.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 46879721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).