N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide

C28H36N2O4S — CID 46012379

About N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide

N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide (PubChem CID 46012379) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
• PubChem CID: 46012379
• Molecular Formula: C28H36N2O4S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.24
• IUPAC Name: N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
• SMILES: Cc1ccccc1OCC1c2ccsc2CCN1C(=O)CN(CC1CCCO1)C(=O)C1CCCC1
• InChI: InChI=1S/C28H36N2O4S/c1-20-7-2-5-11-25(20)34-19-24-23-13-16-35-26(23)12-14-30(24)27(31)18-29(17-22-10-6-15-33-22)28(32)21-8-3-4-9-21/h2,5,7,11,13,16,21-22,24H,3-4,6,8-10,12,14-15,17-19H2,1H3
• InChIKey: KRDMGEVIRIHSRX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide (CID 46012379) is N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide.

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

The canonical SMILES for N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide is Cc1ccccc1OCC1c2ccsc2CCN1C(=O)CN(CC1CCCO1)C(=O)C1CCCC1.

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

The InChIKey is KRDMGEVIRIHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-20-7-2-5-11-25(20)34-19-24-23-13-16-35-26(23)12-14-30(24)27(31)18-29(17-22-10-6-15-33-22)28(32)21-8-3-4-9-21/h2,5,7,11,13,16,21-22,24H,3-4,6,8-10,12,14-15,17-19H2,1H3.

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

N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide has a molecular weight of 496.67 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide is sourced from PubChem (CID 46012379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).