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

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

2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide (PubChem CID 50772557) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name	2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
PubChem CID	50772557
Molecular Formula	C27H34N6O2S
Molecular Weight	506.68 g/mol
Exact Mass	506.25
IUPAC Name	2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
SMILES	COc1ccc(-c2nc3sc(N(C)CC(=O)NCCCc4ccccc4)nn3c2NC(C)(C)C)cc1
InChI	InChI=1S/C27H34N6O2S/c1-27(2,3)30-24-23(20-13-15-21(35-5)16-14-20)29-25-33(24)31-26(36-25)32(4)18-22(34)28-17-9-12-19-10-7-6-8-11-19/h6-8,10-11,13-16,30H,9,12,17-18H2,1-5H3,(H,28,34)
InChIKey	OSVTVLOBRTUXTF-UHFFFAOYSA-N
XLogP	4.86
TPSA	83.79 Å²
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	506.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide (CID 50772557) is 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide.

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

The canonical SMILES for 2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide is COc1ccc(-c2nc3sc(N(C)CC(=O)NCCCc4ccccc4)nn3c2NC(C)(C)C)cc1.

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

The InChIKey is OSVTVLOBRTUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-27(2,3)30-24-23(20-13-15-21(35-5)16-14-20)29-25-33(24)31-26(36-25)32(4)18-22(34)28-17-9-12-19-10-7-6-8-11-19/h6-8,10-11,13-16,30H,9,12,17-18H2,1-5H3,(H,28,34).

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

2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide has a molecular weight of 506.68 g/mol, XLogP of 4.86, 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-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 50772557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).