N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine

C16H16N4O2S — CID 126463397

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1
InChIInChI=1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyVRBFSPXSSUIMQI-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.19
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine

N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine (PubChem CID 126463397) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
PubChem CID126463397
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
SMILESCc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1
InChIInChI=1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyVRBFSPXSSUIMQI-UHFFFAOYSA-N
XLogP3.19
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.19
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)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine (CID 126463397) is N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine is Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C)n1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
The InChIKey is VRBFSPXSSUIMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-15(12-6-7-20(2)19-12)23-16(18-10)17-8-11-4-3-5-13-14(11)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine has a molecular weight of 328.40 g/mol, XLogP of 3.19, 4 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)-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 126463397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).