[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone

C26H31N7OS — CID 50825788

IUPAC[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCCc1ccc(-c2nc3sc(N4CCN(C(=O)c5ccncc5)CC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H31N7OS/c1-5-18-6-8-19(9-7-18)21-22(29-26(2,3)4)33-24(28-21)35-25(30-33)32-16-14-31(15-17-32)23(34)20-10-12-27-13-11-20/h6-13,29H,5,14-17H2,1-4H3
InChIKeyMTDXXBSUQVYNDY-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.59
Rot. Bonds5

About [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 50825788) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID50825788
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCCc1ccc(-c2nc3sc(N4CCN(C(=O)c5ccncc5)CC4)nn3c2NC(C)(C)C)cc1
InChIInChI=1S/C26H31N7OS/c1-5-18-6-8-19(9-7-18)21-22(29-26(2,3)4)33-24(28-21)35-25(30-33)32-16-14-31(15-17-32)23(34)20-10-12-27-13-11-20/h6-13,29H,5,14-17H2,1-4H3
InChIKeyMTDXXBSUQVYNDY-UHFFFAOYSA-N
XLogP4.59
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 50825788) is [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone is CCc1ccc(-c2nc3sc(N4CCN(C(=O)c5ccncc5)CC4)nn3c2NC(C)(C)C)cc1.
What is the InChIKey of [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is MTDXXBSUQVYNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-5-18-6-8-19(9-7-18)21-22(29-26(2,3)4)33-24(28-21)35-25(30-33)32-16-14-31(15-17-32)23(34)20-10-12-27-13-11-20/h6-13,29H,5,14-17H2,1-4H3.
What are the key properties of [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 489.65 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 50825788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).