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

C23H22N4O4S — CID 26280921

IUPAC5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc(OC)c1
InChIInChI=1S/C23H22N4O4S/c1-14-22(19-6-7-27(26-19)16-4-5-20-21(10-16)31-13-30-20)32-23(25-14)24-12-15-8-17(28-2)11-18(9-15)29-3/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyNGHASPFGPQAOTR-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.66
Rot. Bonds7

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

5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 26280921) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID26280921
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc(OC)c1
InChIInChI=1S/C23H22N4O4S/c1-14-22(19-6-7-27(26-19)16-4-5-20-21(10-16)31-13-30-20)32-23(25-14)24-12-15-8-17(28-2)11-18(9-15)29-3/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyNGHASPFGPQAOTR-UHFFFAOYSA-N
XLogP4.66
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 25327297
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42275380
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
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-amine
CID 26346619
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-4-methyl-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,3-thiazol-2-amine
CID 26356702
N-(furan-2-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 26321861
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 42369560
5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42472506
N-[(2,5-dimethoxyphenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
CID 126464995
5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 26323593
N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 56918469
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine (CID 26280921) is 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine is COc1cc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc(OC)c1.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is NGHASPFGPQAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-22(19-6-7-27(26-19)16-4-5-20-21(10-16)31-13-30-20)32-23(25-14)24-12-15-8-17(28-2)11-18(9-15)29-3/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine?
5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 450.52 g/mol, XLogP of 4.66, 7 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-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 26280921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).