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

C27H41N7OS — CID 95057018

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

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (PubChem CID 95057018) has the molecular formula C27H41N7OS and a molecular weight of 511.74 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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
• PubChem CID: 95057018
• Molecular Formula: C27H41N7OS
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
• SMILES: CCc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@H](C)N4CCCC4)nn3c2NC(C)(C)C)cc1
• InChI: InChI=1S/C27H41N7OS/c1-7-20-10-12-21(13-11-20)23-24(30-27(3,4)5)34-25(29-23)36-26(31-34)32(6)18-22(35)28-15-14-19(2)33-16-8-9-17-33/h10-13,19,30H,7-9,14-18H2,1-6H3,(H,28,35)/t19-/m0/s1
• InChIKey: UJUBVPXDICLZQX-IBGZPJMESA-N
• XLogP: 4.66
• TPSA: 77.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?

The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide (CID 95057018) is 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?

The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is CCc1ccc(-c2nc3sc(N(C)CC(=O)NCC[C@H](C)N4CCCC4)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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?

The InChIKey is UJUBVPXDICLZQX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H41N7OS/c1-7-20-10-12-21(13-11-20)23-24(30-27(3,4)5)34-25(29-23)36-26(31-34)32(6)18-22(35)28-15-14-19(2)33-16-8-9-17-33/h10-13,19,30H,7-9,14-18H2,1-6H3,(H,28,35)/t19-/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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide?

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide has a molecular weight of 511.74 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide is sourced from PubChem (CID 95057018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).