N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide

C17H16N4O3S — CID 99794755

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide (PubChem CID 99794755) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide
• PubChem CID: 99794755
• Molecular Formula: C17H16N4O3S
• Molecular Weight: 356.41 g/mol
• Exact Mass: 356.09
• IUPAC Name: N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide
• SMILES: Cn1cncc1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C17H16N4O3S/c1-21-9-18-7-12(21)3-5-16(22)20-17-19-13(8-25-17)11-2-4-14-15(6-11)24-10-23-14/h2,4,6-9H,3,5,10H2,1H3,(H,19,20,22)
• InChIKey: LVURJAAKTJGHNQ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.41
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide (CID 99794755) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide.

What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide is Cn1cncc1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.

What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

The InChIKey is LVURJAAKTJGHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-21-9-18-7-12(21)3-5-16(22)20-17-19-13(8-25-17)11-2-4-14-15(6-11)24-10-23-14/h2,4,6-9H,3,5,10H2,1H3,(H,19,20,22).

What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide?

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide has a molecular weight of 356.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 99794755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).