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

C22H18N6O2S2 — CID 26356702

IUPAC5-[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
SMILESCc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H18N6O2S2/c1-14-20(17-6-9-28(26-17)15-4-5-18-19(11-15)30-13-29-18)32-21(25-14)24-12-16-3-2-8-27(16)22-23-7-10-31-22/h2-11H,12-13H2,1H3,(H,24,25)
InChIKeyMXAQMZWEJTTYCP-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.89
Rot. Bonds6

About 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

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 (PubChem CID 26356702) has the molecular formula C22H18N6O2S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID26356702
Molecular FormulaC22H18N6O2S2
Molecular Weight462.56 g/mol
Exact Mass462.09
IUPAC Name5-[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
SMILESCc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H18N6O2S2/c1-14-20(17-6-9-28(26-17)15-4-5-18-19(11-15)30-13-29-18)32-21(25-14)24-12-16-3-2-8-27(16)22-23-7-10-31-22/h2-11H,12-13H2,1H3,(H,24,25)
InChIKeyMXAQMZWEJTTYCP-UHFFFAOYSA-N
XLogP4.89
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 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?
The InChIKey is MXAQMZWEJTTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S2/c1-14-20(17-6-9-28(26-17)15-4-5-18-19(11-15)30-13-29-18)32-21(25-14)24-12-16-3-2-8-27(16)22-23-7-10-31-22/h2-11H,12-13H2,1H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 462.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26356702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).