N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide

C26H23N3O3S — CID 93064791

About N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 93064791) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
• PubChem CID: 93064791
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide
• SMILES: CCc1cc([C@H](Nc2ccccn2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccccc2)s1
• InChI: InChI=1S/C26H23N3O3S/c1-2-19-15-20(26(33-19)29-25(30)17-8-4-3-5-9-17)24(28-23-10-6-7-13-27-23)18-11-12-21-22(14-18)32-16-31-21/h3-15,24H,2,16H2,1H3,(H,27,28)(H,29,30)/t24-/m1/s1
• InChIKey: NBAHVKONMILNIM-XMMPIXPASA-N
• XLogP: 5.89
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide (CID 93064791) is N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@H](Nc2ccccn2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccccc2)s1.

What is the InChIKey of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?

The InChIKey is NBAHVKONMILNIM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-2-19-15-20(26(33-19)29-25(30)17-8-4-3-5-9-17)24(28-23-10-6-7-13-27-23)18-11-12-21-22(14-18)32-16-31-21/h3-15,24H,2,16H2,1H3,(H,27,28)(H,29,30)/t24-/m1/s1.

What are the key properties of N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide?

N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 457.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 93064791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).