N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide

C26H36N2O3S — CID 93169185

About N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide

N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide (PubChem CID 93169185) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
• PubChem CID: 93169185
• Molecular Formula: C26H36N2O3S
• Molecular Weight: 456.65 g/mol
• Exact Mass: 456.24
• IUPAC Name: N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)CC(C)C
• InChI: InChI=1S/C26H36N2O3S/c1-6-20(5)28(25(29)15-18(2)3)16-26(30)27-13-11-24-22(12-14-32-24)23(27)17-31-21-9-7-19(4)8-10-21/h7-10,12,14,18,20,23H,6,11,13,15-17H2,1-5H3/t20-,23+/m0/s1
• InChIKey: KPGKNGSQKPJSND-NZQKXSOJSA-N
• XLogP: 5.23
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide (CID 93169185) is N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)CC(C)C.

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

The InChIKey is KPGKNGSQKPJSND-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-6-20(5)28(25(29)15-18(2)3)16-26(30)27-13-11-24-22(12-14-32-24)23(27)17-31-21-9-7-19(4)8-10-21/h7-10,12,14,18,20,23H,6,11,13,15-17H2,1-5H3/t20-,23+/m0/s1.

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

N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide has a molecular weight of 456.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-3-methyl-N-[2-[(4S)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide is sourced from PubChem (CID 93169185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).