N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

C23H22N4O4S — CID 42420183

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2ccc(-c3sc(NCc4cc(OC)c5c(c4)OCO5)nc3C)n2)cc1
InChIInChI=1S/C23H22N4O4S/c1-14-22(18-8-9-27(26-18)16-4-6-17(28-2)7-5-16)32-23(25-14)24-12-15-10-19(29-3)21-20(11-15)30-13-31-21/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyODTSOENZLUJYLQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.66
Rot. Bonds7

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 42420183) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID42420183
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(-n2ccc(-c3sc(NCc4cc(OC)c5c(c4)OCO5)nc3C)n2)cc1
InChIInChI=1S/C23H22N4O4S/c1-14-22(18-8-9-27(26-18)16-4-6-17(28-2)7-5-16)32-23(25-14)24-12-15-10-19(29-3)21-20(11-15)30-13-31-21/h4-11H,12-13H2,1-3H3,(H,24,25)
InChIKeyODTSOENZLUJYLQ-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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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (CID 42420183) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is COc1ccc(-n2ccc(-c3sc(NCc4cc(OC)c5c(c4)OCO5)nc3C)n2)cc1.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is ODTSOENZLUJYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-22(18-8-9-27(26-18)16-4-6-17(28-2)7-5-16)32-23(25-14)24-12-15-10-19(29-3)21-20(11-15)30-13-31-21/h4-11H,12-13H2,1-3H3,(H,24,25).
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-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 N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-[1-(4-methoxyphenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 42420183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).