(2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one

C22H26N2O3S — CID 99717722

About (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one

(2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one (PubChem CID 99717722) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one
• PubChem CID: 99717722
• Molecular Formula: C22H26N2O3S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.17
• IUPAC Name: (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one
• SMILES: O=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1
• InChI: InChI=1S/C22H26N2O3S/c25-20-11-4-3-9-18(20)19-10-2-1-5-13-24(19)21(26)16-7-6-8-17(15-16)27-22-23-12-14-28-22/h6-8,12,14-15,18-19H,1-5,9-11,13H2/t18-,19+/m0/s1
• InChIKey: ROCBGWYRBGOKJX-RBUKOAKNSA-N
• XLogP: 5.08
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?

The IUPAC name of (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one (CID 99717722) is (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one.

What is the SMILES notation for (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?

The canonical SMILES for (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1.

What is the InChIKey of (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?

The InChIKey is ROCBGWYRBGOKJX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-20-11-4-3-9-18(20)19-10-2-1-5-13-24(19)21(26)16-7-6-8-17(15-16)27-22-23-12-14-28-22/h6-8,12,14-15,18-19H,1-5,9-11,13H2/t18-,19+/m0/s1.

What are the key properties of (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?

(2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one has a molecular weight of 398.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 99717722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).