2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide

C32H36FN5O2S — CID 171474951

About 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide

2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide (PubChem CID 171474951) has the molecular formula C32H36FN5O2S and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide.

Molecular Properties

• Compound Name: 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide
• PubChem CID: 171474951
• Molecular Formula: C32H36FN5O2S
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.26
• IUPAC Name: 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide
• SMILES: CC=C(CCCCN1CCCCC1)C(=O)Nc1ccc2nc(Nc3ccc(OCc4ccccn4)c(F)c3)sc2c1
• InChI: InChI=1S/C32H36FN5O2S/c1-2-23(10-5-9-19-38-17-7-3-8-18-38)31(39)35-25-12-14-28-30(21-25)41-32(37-28)36-24-13-15-29(27(33)20-24)40-22-26-11-4-6-16-34-26/h2,4,6,11-16,20-21H,3,5,7-10,17-19,22H2,1H3,(H,35,39)(H,36,37)
• InChIKey: LATWRCPSAHQLGU-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide?

The IUPAC name of 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide (CID 171474951) is 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide.

What is the SMILES notation for 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide?

The canonical SMILES for 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide is CC=C(CCCCN1CCCCC1)C(=O)Nc1ccc2nc(Nc3ccc(OCc4ccccn4)c(F)c3)sc2c1.

What is the InChIKey of 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide?

The InChIKey is LATWRCPSAHQLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2S/c1-2-23(10-5-9-19-38-17-7-3-8-18-38)31(39)35-25-12-14-28-30(21-25)41-32(37-28)36-24-13-15-29(27(33)20-24)40-22-26-11-4-6-16-34-26/h2,4,6,11-16,20-21H,3,5,7-10,17-19,22H2,1H3,(H,35,39)(H,36,37).

What are the key properties of 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide?

2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide has a molecular weight of 573.74 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylidene-N-[2-[3-fluoro-4-(pyridin-2-ylmethoxy)anilino]-1,3-benzothiazol-6-yl]-6-piperidin-1-ylhexanamide is sourced from PubChem (CID 171474951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).