2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C29H38N6OS — CID 95057015

About 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 95057015) has the molecular formula C29H38N6OS and a molecular weight of 518.73 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 95057015
• Molecular Formula: C29H38N6OS
• Molecular Weight: 518.73 g/mol
• Exact Mass: 518.28
• IUPAC Name: 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: CCc1ccc(-c2nc3sc(N(C)CC(=O)N[C@@H](C)CCc4ccccc4)nn3c2NC(C)(C)C)cc1
• InChI: InChI=1S/C29H38N6OS/c1-7-21-15-17-23(18-16-21)25-26(32-29(3,4)5)35-27(31-25)37-28(33-35)34(6)19-24(36)30-20(2)13-14-22-11-9-8-10-12-22/h8-12,15-18,20,32H,7,13-14,19H2,1-6H3,(H,30,36)/t20-/m0/s1
• InChIKey: XAPOHRJGXMGPFJ-FQEVSTJZSA-N
• XLogP: 5.80
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.73
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 95057015) is 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is CCc1ccc(-c2nc3sc(N(C)CC(=O)N[C@@H](C)CCc4ccccc4)nn3c2NC(C)(C)C)cc1.

What is the InChIKey of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

The InChIKey is XAPOHRJGXMGPFJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N6OS/c1-7-21-15-17-23(18-16-21)25-26(32-29(3,4)5)35-27(31-25)37-28(33-35)34(6)19-24(36)30-20(2)13-14-22-11-9-8-10-12-22/h8-12,15-18,20,32H,7,13-14,19H2,1-6H3,(H,30,36)/t20-/m0/s1.

What are the key properties of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide?

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 518.73 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 95057015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).