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

C21H17FN4O2S — CID 31160723

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)sc1-c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C21H17FN4O2S/c1-13-20(17-7-8-26(25-17)16-4-2-3-15(22)10-16)29-21(24-13)23-11-14-5-6-18-19(9-14)28-12-27-18/h2-10H,11-12H2,1H3,(H,23,24)
InChIKeyDVGDFZPYMYWIPB-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.78
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 31160723) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID31160723
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)sc1-c1ccn(-c2cccc(F)c2)n1
InChIInChI=1S/C21H17FN4O2S/c1-13-20(17-7-8-26(25-17)16-4-2-3-15(22)10-16)29-21(24-13)23-11-14-5-6-18-19(9-14)28-12-27-18/h2-10H,11-12H2,1H3,(H,23,24)
InChIKeyDVGDFZPYMYWIPB-UHFFFAOYSA-N
XLogP4.78
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (CID 31160723) is N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is Cc1nc(NCc2ccc3c(c2)OCO3)sc1-c1ccn(-c2cccc(F)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is DVGDFZPYMYWIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c1-13-20(17-7-8-26(25-17)16-4-2-3-15(22)10-16)29-21(24-13)23-11-14-5-6-18-19(9-14)28-12-27-18/h2-10H,11-12H2,1H3,(H,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 408.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[1-(3-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 31160723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).