N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide

C27H27FN2O5S — CID 93169800

About N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide

N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 93169800) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 93169800
• Molecular Formula: C27H27FN2O5S
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27FN2O5S/c1-2-11-29(27(32)18-7-8-23-24(14-18)35-17-34-23)15-26(31)30-12-9-25-19(10-13-36-25)21(30)16-33-22-6-4-3-5-20(22)28/h3-8,10,13-14,21H,2,9,11-12,15-17H2,1H3/t21-/m0/s1
• InChIKey: PLXAFZGUSNWMQD-NRFANRHFSA-N
• XLogP: 4.67
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 93169800) is N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide is CCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is PLXAFZGUSNWMQD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-2-11-29(27(32)18-7-8-23-24(14-18)35-17-34-23)15-26(31)30-12-9-25-19(10-13-36-25)21(30)16-33-22-6-4-3-5-20(22)28/h3-8,10,13-14,21H,2,9,11-12,15-17H2,1H3/t21-/m0/s1.

What are the key properties of N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide?

N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 93169800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).