[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone

C23H26N2O3S — CID 9234332

About [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone (PubChem CID 9234332) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
• PubChem CID: 9234332
• Molecular Formula: C23H26N2O3S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.17
• IUPAC Name: [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
• SMILES: CCCOc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC
• InChI: InChI=1S/C23H26N2O3S/c1-3-13-28-19-11-10-16(14-20(19)27-2)23(26)25-12-6-7-17(15-25)22-24-18-8-4-5-9-21(18)29-22/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3/t17-/m0/s1
• InChIKey: ABARSWQZDXACED-KRWDZBQOSA-N
• XLogP: 5.11
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone?

The IUPAC name of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone (CID 9234332) is [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone.

What is the SMILES notation for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone?

The canonical SMILES for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1OC.

What is the InChIKey of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone?

The InChIKey is ABARSWQZDXACED-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-13-28-19-11-10-16(14-20(19)27-2)23(26)25-12-6-7-17(15-25)22-24-18-8-4-5-9-21(18)29-22/h4-5,8-11,14,17H,3,6-7,12-13,15H2,1-2H3/t17-/m0/s1.

What are the key properties of [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone?

[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone has a molecular weight of 410.54 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone is sourced from PubChem (CID 9234332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).