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

C29H39N3O2S — CID 129427233

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

(2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 129427233) has the molecular formula C29H39N3O2S and a molecular weight of 493.72 g/mol. Its IUPAC name is (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• PubChem CID: 129427233
• Molecular Formula: C29H39N3O2S
• Molecular Weight: 493.72 g/mol
• Exact Mass: 493.28
• IUPAC Name: (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)C2CCCCC2)CC1
• InChI: InChI=1S/C29H39N3O2S/c1-21-9-6-7-12-24(21)27-25-14-20-35-26(25)13-17-32(27)22(2)28(33)30-15-8-16-31(19-18-30)29(34)23-10-4-3-5-11-23/h6-7,9,12,14,20,22-23,27H,3-5,8,10-11,13,15-19H2,1-2H3/t22-,27-/m1/s1
• InChIKey: AYQFJXQPCMBHOI-AJTFRIOCSA-N
• XLogP: 5.03
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 129427233) is (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

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

The canonical SMILES for (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1[C@@H]1c2ccsc2CCN1[C@H](C)C(=O)N1CCCN(C(=O)C2CCCCC2)CC1.

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

The InChIKey is AYQFJXQPCMBHOI-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H39N3O2S/c1-21-9-6-7-12-24(21)27-25-14-20-35-26(25)13-17-32(27)22(2)28(33)30-15-8-16-31(19-18-30)29(34)23-10-4-3-5-11-23/h6-7,9,12,14,20,22-23,27H,3-5,8,10-11,13,15-19H2,1-2H3/t22-,27-/m1/s1.

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

(2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 493.72 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 129427233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).