N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

C23H27N5O4S2 — CID 172690071

About N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 172690071) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 172690071
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)N=CC2C3CCC2CN(CCOc2ccc(C#N)cc2)C3)s1
• InChI: InChI=1S/C23H27N5O4S2/c1-15-22(33-23(26-15)27-16(2)29)34(30,31)25-12-21-18-5-6-19(21)14-28(13-18)9-10-32-20-7-3-17(11-24)4-8-20/h3-4,7-8,12,18-19,21H,5-6,9-10,13-14H2,1-2H3,(H,26,27,29)
• InChIKey: BOGZMNNITZCLOB-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 124.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (CID 172690071) is N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N=CC2C3CCC2CN(CCOc2ccc(C#N)cc2)C3)s1.

What is the InChIKey of N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is BOGZMNNITZCLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-15-22(33-23(26-15)27-16(2)29)34(30,31)25-12-21-18-5-6-19(21)14-28(13-18)9-10-32-20-7-3-17(11-24)4-8-20/h3-4,7-8,12,18-19,21H,5-6,9-10,13-14H2,1-2H3,(H,26,27,29).

What are the key properties of N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?

N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 501.63 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]methylideneamino]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 172690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).