(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

C22H22N2O2S — CID 31790982

About (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 31790982) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 31790982
• Molecular Formula: C22H22N2O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.14
• IUPAC Name: (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cccc(/C=C/C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)c1
• InChI: InChI=1S/C22H22N2O2S/c1-26-17-8-6-7-16(15-17)12-13-21(25)24-14-5-4-10-19(24)22-23-18-9-2-3-11-20(18)27-22/h2-3,6-9,11-13,15,19H,4-5,10,14H2,1H3/b13-12+/t19-/m0/s1
• InChIKey: RNDYXUCVNYYQGR-HYSAVQALSA-N
• XLogP: 5.07
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one (CID 31790982) is (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)c1.

What is the InChIKey of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

The InChIKey is RNDYXUCVNYYQGR-HYSAVQALSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-26-17-8-6-7-16(15-17)12-13-21(25)24-14-5-4-10-19(24)22-23-18-9-2-3-11-20(18)27-22/h2-3,6-9,11-13,15,19H,4-5,10,14H2,1H3/b13-12+/t19-/m0/s1.

What are the key properties of (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one?

(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 378.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 31790982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).