[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone

C24H28N6O2S — CID 50825829

IUPAC[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cccc(-c2nc3sc(N4CCN(C(=O)c5ccco5)CC4)nn3c2NC(C)(C)C)c1
InChIInChI=1S/C24H28N6O2S/c1-16-7-5-8-17(15-16)19-20(26-24(2,3)4)30-22(25-19)33-23(27-30)29-12-10-28(11-13-29)21(31)18-9-6-14-32-18/h5-9,14-15,26H,10-13H2,1-4H3
InChIKeyVHHCXWOJMOFWCT-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.53
Rot. Bonds4

About [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 50825829) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID50825829
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1cccc(-c2nc3sc(N4CCN(C(=O)c5ccco5)CC4)nn3c2NC(C)(C)C)c1
InChIInChI=1S/C24H28N6O2S/c1-16-7-5-8-17(15-16)19-20(26-24(2,3)4)30-22(25-19)33-23(27-30)29-12-10-28(11-13-29)21(31)18-9-6-14-32-18/h5-9,14-15,26H,10-13H2,1-4H3
InChIKeyVHHCXWOJMOFWCT-UHFFFAOYSA-N
XLogP4.53
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 50825621
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-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 50825558
[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
[4-[5,6-dimethyl-2-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 42802463
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
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7539700
N-tert-butyl-6-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829803
N-[(2S)-butan-2-yl]-4-[5-(cyclopentylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazine-1-carboxamide
CID 95050351
2-methyl-N-[6-(3-methylphenyl)-2-piperidin-1-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrazole-3-carboxamide
CID 53206353

Frequently Asked Questions

What is the IUPAC name of [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 50825829) is [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone is Cc1cccc(-c2nc3sc(N4CCN(C(=O)c5ccco5)CC4)nn3c2NC(C)(C)C)c1.
What is the InChIKey of [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is VHHCXWOJMOFWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-16-7-5-8-17(15-16)19-20(26-24(2,3)4)30-22(25-19)33-23(27-30)29-12-10-28(11-13-29)21(31)18-9-6-14-32-18/h5-9,14-15,26H,10-13H2,1-4H3.
What are the key properties of [4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-(tert-butylamino)-6-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 464.60 g/mol, XLogP of 4.53, 4 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-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 50825829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).