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

C22H20N4O3S — CID 25327297

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2ccc(-c3sc(NCc4ccc5c(c4)OCO5)nc3C)n2)cc1
InChIInChI=1S/C22H20N4O3S/c1-14-21(18-9-10-26(25-18)16-4-6-17(27-2)7-5-16)30-22(24-14)23-12-15-3-8-19-20(11-15)29-13-28-19/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyDZOYZOKQNWTTAF-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.65
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 25327297) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID25327297
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2ccc(-c3sc(NCc4ccc5c(c4)OCO5)nc3C)n2)cc1
InChIInChI=1S/C22H20N4O3S/c1-14-21(18-9-10-26(25-18)16-4-6-17(27-2)7-5-16)30-22(24-14)23-12-15-3-8-19-20(11-15)29-13-28-19/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyDZOYZOKQNWTTAF-UHFFFAOYSA-N
XLogP4.65
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(1,3-benzodioxol-5-yl)pyrazol-3-yl]-N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 26280921
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
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-(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-[(2,5-dimethoxyphenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
CID 126464995
5-(1-benzylpyrazol-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 42472506
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
N-(1,3-benzodioxol-4-ylmethyl)-5-[1-(2-methoxyethyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
CID 56918469
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352016

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (CID 25327297) is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is COc1ccc(-n2ccc(-c3sc(NCc4ccc5c(c4)OCO5)nc3C)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is DZOYZOKQNWTTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-21(18-9-10-26(25-18)16-4-6-17(27-2)7-5-16)30-22(24-14)23-12-15-3-8-19-20(11-15)29-13-28-19/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 420.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 25327297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).