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

C25H29N7OS — CID 50825542

IUPAC4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(C(=O)Nc4ccccc4)CC3)nn12
InChIInChI=1S/C25H29N7OS/c1-25(2,3)28-21-20(18-10-6-4-7-11-18)27-23-32(21)29-24(34-23)31-16-14-30(15-17-31)22(33)26-19-12-8-5-9-13-19/h4-13,28H,14-17H2,1-3H3,(H,26,33)
InChIKeyILOBKSDIEWKCLP-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.02
Rot. Bonds4

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

4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide (PubChem CID 50825542) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide
PubChem CID50825542
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(C(=O)Nc4ccccc4)CC3)nn12
InChIInChI=1S/C25H29N7OS/c1-25(2,3)28-21-20(18-10-6-4-7-11-18)27-23-32(21)29-24(34-23)31-16-14-30(15-17-31)22(33)26-19-12-8-5-9-13-19/h4-13,28H,14-17H2,1-3H3,(H,26,33)
InChIKeyILOBKSDIEWKCLP-UHFFFAOYSA-N
XLogP5.02
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.02
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-(4-fluorophenyl)piperazine-1-carboxamide
CID 50825587
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
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
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
4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 50825621
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
ethyl 2-[[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carbonyl]amino]acetate
CID 50825544
[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

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-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide (CID 50825542) is 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide is CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CCN(C(=O)Nc4ccccc4)CC3)nn12.
What is the InChIKey of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is ILOBKSDIEWKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-25(2,3)28-21-20(18-10-6-4-7-11-18)27-23-32(21)29-24(34-23)31-16-14-30(15-17-31)22(33)26-19-12-8-5-9-13-19/h4-13,28H,14-17H2,1-3H3,(H,26,33).
What are the key properties of 4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide?
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 5.02, 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-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 50825542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).