N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C26H31FN6S — CID 50829765

IUPACN-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCc1cccc(CN2CCN(c3nn4c(NC(C)(C)C)c(-c5cccc(F)c5)nc4s3)CC2)c1
InChIInChI=1S/C26H31FN6S/c1-18-7-5-8-19(15-18)17-31-11-13-32(14-12-31)25-30-33-23(29-26(2,3)4)22(28-24(33)34-25)20-9-6-10-21(27)16-20/h5-10,15-16,29H,11-14,17H2,1-4H3
InChIKeyPZOPBLPJRCWHPW-UHFFFAOYSA-N
MW478.64 g/mol
LogP5.44
Rot. Bonds5

About N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine

N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50829765) has the molecular formula C26H31FN6S and a molecular weight of 478.64 g/mol. Its IUPAC name is N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50829765
Molecular FormulaC26H31FN6S
Molecular Weight478.64 g/mol
Exact Mass478.23
IUPAC NameN-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCc1cccc(CN2CCN(c3nn4c(NC(C)(C)C)c(-c5cccc(F)c5)nc4s3)CC2)c1
InChIInChI=1S/C26H31FN6S/c1-18-7-5-8-19(15-18)17-31-11-13-32(14-12-31)25-30-33-23(29-26(2,3)4)22(28-24(33)34-25)20-9-6-10-21(27)16-20/h5-10,15-16,29H,11-14,17H2,1-4H3
InChIKeyPZOPBLPJRCWHPW-UHFFFAOYSA-N
XLogP5.44
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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
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-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 50825829
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-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829729
3-[[4-[5-(tert-butylamino)-6-(2-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methyl]benzonitrile
CID 50829792
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
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-(3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 50825621
4-[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50825587

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50829765) is N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine is Cc1cccc(CN2CCN(c3nn4c(NC(C)(C)C)c(-c5cccc(F)c5)nc4s3)CC2)c1.
What is the InChIKey of N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is PZOPBLPJRCWHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6S/c1-18-7-5-8-19(15-18)17-31-11-13-32(14-12-31)25-30-33-23(29-26(2,3)4)22(28-24(33)34-25)20-9-6-10-21(27)16-20/h5-10,15-16,29H,11-14,17H2,1-4H3.
What are the key properties of N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 478.64 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(3-fluorophenyl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50829765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).