3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

C20H22N2O2S2 — CID 30788085

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (PubChem CID 30788085) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
• PubChem CID: 30788085
• Molecular Formula: C20H22N2O2S2
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.11
• IUPAC Name: 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
• SMILES: O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCCSc3ccccc32)C1
• InChI: InChI=1S/C20H22N2O2S2/c23-19(22-11-5-13-25-17-8-2-1-7-16(17)22)15-6-3-10-21(14-15)20(24)18-9-4-12-26-18/h1-2,4,7-9,12,15H,3,5-6,10-11,13-14H2/t15-/m0/s1
• InChIKey: IGCZHKRVDRZWFY-HNNXBMFYSA-N
• XLogP: 4.13
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?

The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone (CID 30788085) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone.

What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?

The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is O=C(c1cccs1)N1CCC[C@H](C(=O)N2CCCSc3ccccc32)C1.

What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?

The InChIKey is IGCZHKRVDRZWFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-19(22-11-5-13-25-17-8-2-1-7-16(17)22)15-6-3-10-21(14-15)20(24)18-9-4-12-26-18/h1-2,4,7-9,12,15H,3,5-6,10-11,13-14H2/t15-/m0/s1.

What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone?

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone has a molecular weight of 386.54 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 30788085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).