N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C29H32N6O2S — CID 90208771

About N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 90208771) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 90208771
• Molecular Formula: C29H32N6O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: CC(C)(N)c1cccc(CC(=O)Nc2cc3c(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)n2-3)c1
• InChI: InChI=1S/C29H32N6O2S/c1-29(2,30)21-12-8-11-20(15-21)17-25(36)31-24-18-23-22(35(23)24)13-6-7-14-27-33-34-28(38-27)32-26(37)16-19-9-4-3-5-10-19/h3-5,8-12,15,18H,6-7,13-14,16-17,30H2,1-2H3,(H,31,36)(H,32,34,37)
• InChIKey: AKRJMWIAHITNRZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 114.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 90208771) is N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is CC(C)(N)c1cccc(CC(=O)Nc2cc3c(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)n2-3)c1.

What is the InChIKey of N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is AKRJMWIAHITNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-29(2,30)21-12-8-11-20(15-21)17-25(36)31-24-18-23-22(35(23)24)13-6-7-14-27-33-34-28(38-27)32-26(37)16-19-9-4-3-5-10-19/h3-5,8-12,15,18H,6-7,13-14,16-17,30H2,1-2H3,(H,31,36)(H,32,34,37).

What are the key properties of N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 528.68 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[[2-[3-(2-aminopropan-2-yl)phenyl]acetyl]amino]-1-azabicyclo[2.1.0]penta-2,4-dien-5-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 90208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).