N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide

C32H37N5O2S — CID 71456680

About N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide

N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide (PubChem CID 71456680) has the molecular formula C32H37N5O2S and a molecular weight of 555.75 g/mol. Its IUPAC name is N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide.

Molecular Properties

• Compound Name: N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide
• PubChem CID: 71456680
• Molecular Formula: C32H37N5O2S
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.27
• IUPAC Name: N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide
• SMILES: O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
• InChI: InChI=1S/C32H37N5O2S/c38-29(18-19-30(39)37-32-36-28(22-40-32)23-12-4-3-5-13-23)33-20-10-1-2-11-21-34-31-24-14-6-8-16-26(24)35-27-17-9-7-15-25(27)31/h3-6,8,12-14,16,22H,1-2,7,9-11,15,17-21H2,(H,33,38)(H,34,35)(H,36,37,39)
• InChIKey: YCAJMVTWURPZQW-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
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 N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide?

The IUPAC name of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide (CID 71456680) is N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide.

What is the SMILES notation for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide?

The canonical SMILES for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide is O=C(CCC(=O)Nc1nc(-c2ccccc2)cs1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.

What is the InChIKey of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide?

The InChIKey is YCAJMVTWURPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2S/c38-29(18-19-30(39)37-32-36-28(22-40-32)23-12-4-3-5-13-23)33-20-10-1-2-11-21-34-31-24-14-6-8-16-26(24)35-27-17-9-7-15-25(27)31/h3-6,8,12-14,16,22H,1-2,7,9-11,15,17-21H2,(H,33,38)(H,34,35)(H,36,37,39).

What are the key properties of N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide?

N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide has a molecular weight of 555.75 g/mol, XLogP of 6.74, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-phenyl-1,3-thiazol-2-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]butanediamide is sourced from PubChem (CID 71456680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).