1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one

C26H35N3O2S — CID 129427484

About 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one

1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 129427484) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
• PubChem CID: 129427484
• Molecular Formula: C26H35N3O2S
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.24
• IUPAC Name: 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCCN(C(=O)[C@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1
• InChI: InChI=1S/C26H35N3O2S/c1-4-8-24(30)27-13-7-14-28(17-16-27)26(31)20(3)29-15-11-23-22(12-18-32-23)25(29)21-10-6-5-9-19(21)2/h5-6,9-10,12,18,20,25H,4,7-8,11,13-17H2,1-3H3/t20-,25+/m0/s1
• InChIKey: LSWKODPASKEENZ-NBGIEHNGSA-N
• XLogP: 4.25
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

The IUPAC name of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one (CID 129427484) is 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one.

What is the SMILES notation for 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

The canonical SMILES for 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one is CCCC(=O)N1CCCN(C(=O)[C@H](C)N2CCc3sccc3[C@H]2c2ccccc2C)CC1.

What is the InChIKey of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

The InChIKey is LSWKODPASKEENZ-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-4-8-24(30)27-13-7-14-28(17-16-27)26(31)20(3)29-15-11-23-22(12-18-32-23)25(29)21-10-6-5-9-19(21)2/h5-6,9-10,12,18,20,25H,4,7-8,11,13-17H2,1-3H3/t20-,25+/m0/s1.

What are the key properties of 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 453.65 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 129427484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).