N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide

C27H35FN2O3S — CID 93170394

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

N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide (PubChem CID 93170394) has the molecular formula C27H35FN2O3S and a molecular weight of 486.65 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide
• PubChem CID: 93170394
• Molecular Formula: C27H35FN2O3S
• Molecular Weight: 486.65 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide
• SMILES: CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)C1CCCC1
• InChI: InChI=1S/C27H35FN2O3S/c1-3-19(2)16-29(27(32)20-7-4-5-8-20)17-26(31)30-13-11-25-23(12-14-34-25)24(30)18-33-22-10-6-9-21(28)15-22/h6,9-10,12,14-15,19-20,24H,3-5,7-8,11,13,16-18H2,1-2H3/t19-,24+/m1/s1
• InChIKey: IIIRNWKONLWTIM-DVECYGJZSA-N
• XLogP: 5.46
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide (CID 93170394) is N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide is CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)C1CCCC1.

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

The InChIKey is IIIRNWKONLWTIM-DVECYGJZSA-N. The full InChI is InChI=1S/C27H35FN2O3S/c1-3-19(2)16-29(27(32)20-7-4-5-8-20)17-26(31)30-13-11-25-23(12-14-34-25)24(30)18-33-22-10-6-9-21(28)15-22/h6,9-10,12,14-15,19-20,24H,3-5,7-8,11,13,16-18H2,1-2H3/t19-,24+/m1/s1.

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

N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide has a molecular weight of 486.65 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(3-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopentanecarboxamide is sourced from PubChem (CID 93170394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).