1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone

C24H34N6OS — CID 50772130

IUPAC1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)N4CCCCCC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C24H34N6OS/c1-17-10-12-18(13-11-17)20-21(26-24(2,3)4)30-22(25-20)32-23(27-30)28(5)16-19(31)29-14-8-6-7-9-15-29/h10-13,26H,6-9,14-16H2,1-5H3
InChIKeyHTFNMEJXHVGXKU-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.82
Rot. Bonds5

About 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone

1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone (PubChem CID 50772130) has the molecular formula C24H34N6OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
PubChem CID50772130
Molecular FormulaC24H34N6OS
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Name1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone
SMILESCc1ccc(-c2nc3sc(N(C)CC(=O)N4CCCCCC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C24H34N6OS/c1-17-10-12-18(13-11-17)20-21(26-24(2,3)4)30-22(25-20)32-23(27-30)28(5)16-19(31)29-14-8-6-7-9-15-29/h10-13,26H,6-9,14-16H2,1-5H3
InChIKeyHTFNMEJXHVGXKU-UHFFFAOYSA-N
XLogP4.82
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone (CID 50772130) is 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone is Cc1ccc(-c2nc3sc(N(C)CC(=O)N4CCCCCC4)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
The InChIKey is HTFNMEJXHVGXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6OS/c1-17-10-12-18(13-11-17)20-21(26-24(2,3)4)30-22(25-20)32-23(27-30)28(5)16-19(31)29-14-8-6-7-9-15-29/h10-13,26H,6-9,14-16H2,1-5H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone?
1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone has a molecular weight of 454.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]ethanone is sourced from PubChem (CID 50772130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).