5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

C20H20N6O2S — CID 42421958

IUPAC5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nn(C)cc1CNc1nc(C)c(-c2ccn(-c3ccc4c(c3)OCO4)n2)s1
InChIInChI=1S/C20H20N6O2S/c1-12-14(10-25(3)23-12)9-21-20-22-13(2)19(29-20)16-6-7-26(24-16)15-4-5-17-18(8-15)28-11-27-17/h4-8,10H,9,11H2,1-3H3,(H,21,22)
InChIKeyQKRFHHKODAYUNE-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.69
Rot. Bonds5

About 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine

5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 42421958) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID42421958
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nn(C)cc1CNc1nc(C)c(-c2ccn(-c3ccc4c(c3)OCO4)n2)s1
InChIInChI=1S/C20H20N6O2S/c1-12-14(10-25(3)23-12)9-21-20-22-13(2)19(29-20)16-6-7-26(24-16)15-4-5-17-18(8-15)28-11-27-17/h4-8,10H,9,11H2,1-3H3,(H,21,22)
InChIKeyQKRFHHKODAYUNE-UHFFFAOYSA-N
XLogP3.69
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine (CID 42421958) is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine is Cc1nn(C)cc1CNc1nc(C)c(-c2ccn(-c3ccc4c(c3)OCO4)n2)s1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is QKRFHHKODAYUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-12-14(10-25(3)23-12)9-21-20-22-13(2)19(29-20)16-6-7-26(24-16)15-4-5-17-18(8-15)28-11-27-17/h4-8,10H,9,11H2,1-3H3,(H,21,22).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine?
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 408.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 42421958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).