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

C22H19FN4O2S — CID 31015366

IUPACN-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN4O2S/c1-14-21(18-9-10-27(26-18)12-15-5-7-17(23)8-6-15)30-22(25-14)24-11-16-3-2-4-19-20(16)29-13-28-19/h2-10H,11-13H2,1H3,(H,24,25)
InChIKeyORQZAHOSBXNQCC-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.84
Rot. Bonds6

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

N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 31015366) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID31015366
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN4O2S/c1-14-21(18-9-10-27(26-18)12-15-5-7-17(23)8-6-15)30-22(25-14)24-11-16-3-2-4-19-20(16)29-13-28-19/h2-10H,11-13H2,1H3,(H,24,25)
InChIKeyORQZAHOSBXNQCC-UHFFFAOYSA-N
XLogP4.84
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.84
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-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine (CID 31015366) is N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(Cc2ccc(F)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is ORQZAHOSBXNQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-14-21(18-9-10-27(26-18)12-15-5-7-17(23)8-6-15)30-22(25-14)24-11-16-3-2-4-19-20(16)29-13-28-19/h2-10H,11-13H2,1H3,(H,24,25).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 422.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-5-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 31015366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).