1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H21ClFN3O2S — CID 135148882

About 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135148882) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 135148882
• Molecular Formula: C25H21ClFN3O2S
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.10
• IUPAC Name: 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C1
• InChI: InChI=1S/C25H21ClFN3O2S/c1-2-21(32)30-9-5-7-15(13-30)28-25-19-12-20(26)22(23(27)24(19)29-33-25)18-11-16(31)10-14-6-3-4-8-17(14)18/h2-4,6,8,10-12,15,28,31H,1,5,7,9,13H2/t15-/m1/s1
• InChIKey: WWPHXGGUSWFKLY-OAHLLOKOSA-N
• XLogP: 6.20
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 135148882) is 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2snc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C1.

What is the InChIKey of 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WWPHXGGUSWFKLY-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c1-2-21(32)30-9-5-7-15(13-30)28-25-19-12-20(26)22(23(27)24(19)29-33-25)18-11-16(31)10-14-6-3-4-8-17(14)18/h2-4,6,8,10-12,15,28,31H,1,5,7,9,13H2/t15-/m1/s1.

What are the key properties of 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 481.98 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135148882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).