3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine

C17H20N4O2S — CID 70862296

IUPAC3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine
SMILESCC1CSC(c2[nH]c(CCCN)nc2-c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C17H20N4O2S/c1-10-8-24-17(19-10)16-15(20-14(21-16)3-2-6-18)11-4-5-12-13(7-11)23-9-22-12/h4-5,7,10H,2-3,6,8-9,18H2,1H3,(H,20,21)
InChIKeyFDZDKKBNPRRQPE-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.58
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine

3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine (PubChem CID 70862296) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine
PubChem CID70862296
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine
SMILESCC1CSC(c2[nH]c(CCCN)nc2-c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C17H20N4O2S/c1-10-8-24-17(19-10)16-15(20-14(21-16)3-2-6-18)11-4-5-12-13(7-11)23-9-22-12/h4-5,7,10H,2-3,6,8-9,18H2,1H3,(H,20,21)
InChIKeyFDZDKKBNPRRQPE-UHFFFAOYSA-N
XLogP2.58
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine (CID 70862296) is 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine is CC1CSC(c2[nH]c(CCCN)nc2-c2ccc3c(c2)OCO3)=N1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine?
The InChIKey is FDZDKKBNPRRQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-8-24-17(19-10)16-15(20-14(21-16)3-2-6-18)11-4-5-12-13(7-11)23-9-22-12/h4-5,7,10H,2-3,6,8-9,18H2,1H3,(H,20,21).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine?
3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine has a molecular weight of 344.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-5-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-imidazol-2-yl]propan-1-amine is sourced from PubChem (CID 70862296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).