4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

C25H28FN7OS — CID 50825587

IUPAC4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C25H28FN7OS/c1-25(2,3)29-21-20(17-7-5-4-6-8-17)28-23-33(21)30-24(35-23)32-15-13-31(14-16-32)22(34)27-19-11-9-18(26)10-12-19/h4-12,29H,13-16H2,1-3H3,(H,27,34)
InChIKeyBVCHCCPASSXOMH-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.16
Rot. Bonds4

About 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide

4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 50825587) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID50825587
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C25H28FN7OS/c1-25(2,3)29-21-20(17-7-5-4-6-8-17)28-23-33(21)30-24(35-23)32-15-13-31(14-16-32)22(34)27-19-11-9-18(26)10-12-19/h4-12,29H,13-16H2,1-3H3,(H,27,34)
InChIKeyBVCHCCPASSXOMH-UHFFFAOYSA-N
XLogP5.16
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide
CID 50825542
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 50825558
ethyl 2-[[4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
CID 50825572
1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone
CID 50825900
N-[(2R)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 95050342
1-[4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825689
N-tert-butyl-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 50825382
4-[5-(tert-butylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 50825416
N-tert-butyl-2-(4-cyclohexylpiperazin-1-yl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50825881
N-[(2S)-butan-2-yl]-4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 95050355
[4-[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-cyclobutylmethanone
CID 50825773
N-tert-butyl-2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829729

Frequently Asked Questions

What is the IUPAC name of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 50825587) is 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(C(=O)Nc4ccc(F)cc4)CC3)nn12.
What is the InChIKey of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is BVCHCCPASSXOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-25(2,3)29-21-20(17-7-5-4-6-8-17)28-23-33(21)30-24(35-23)32-15-13-31(14-16-32)22(34)27-19-11-9-18(26)10-12-19/h4-12,29H,13-16H2,1-3H3,(H,27,34).
What are the key properties of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide?
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 50825587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).