5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide

C27H29N3O3S — CID 55806868

About 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide

5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide (PubChem CID 55806868) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide
• PubChem CID: 55806868
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide
• SMILES: COc1cc(C(C)NC(=O)CCCCc2nc3ccccc3s2)ccc1OCc1ccncc1
• InChI: InChI=1S/C27H29N3O3S/c1-19(21-11-12-23(24(17-21)32-2)33-18-20-13-15-28-16-14-20)29-26(31)9-5-6-10-27-30-22-7-3-4-8-25(22)34-27/h3-4,7-8,11-17,19H,5-6,9-10,18H2,1-2H3,(H,29,31)
• InChIKey: JRGKAOMSHQZBFQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide (CID 55806868) is 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide is COc1cc(C(C)NC(=O)CCCCc2nc3ccccc3s2)ccc1OCc1ccncc1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide?

The InChIKey is JRGKAOMSHQZBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-19(21-11-12-23(24(17-21)32-2)33-18-20-13-15-28-16-14-20)29-26(31)9-5-6-10-27-30-22-7-3-4-8-25(22)34-27/h3-4,7-8,11-17,19H,5-6,9-10,18H2,1-2H3,(H,29,31).

What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide?

5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide has a molecular weight of 475.61 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]pentanamide is sourced from PubChem (CID 55806868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).