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

C25H28ClFN6S — CID 50829852

IUPACN-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(Cc4ccccc4Cl)CC3)nn12
InChIInChI=1S/C25H28ClFN6S/c1-25(2,3)29-22-21(17-8-10-19(27)11-9-17)28-23-33(22)30-24(34-23)32-14-12-31(13-15-32)16-18-6-4-5-7-20(18)26/h4-11,29H,12-16H2,1-3H3
InChIKeyJWXOEIWSZMMBFP-UHFFFAOYSA-N
MW499.06 g/mol
LogP5.78
Rot. Bonds5

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

N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50829852) has the molecular formula C25H28ClFN6S and a molecular weight of 499.06 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50829852
Molecular FormulaC25H28ClFN6S
Molecular Weight499.06 g/mol
Exact Mass498.18
IUPAC NameN-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(Cc4ccccc4Cl)CC3)nn12
InChIInChI=1S/C25H28ClFN6S/c1-25(2,3)29-22-21(17-8-10-19(27)11-9-17)28-23-33(22)30-24(34-23)32-14-12-31(13-15-32)16-18-6-4-5-7-20(18)26/h4-11,29H,12-16H2,1-3H3
InChIKeyJWXOEIWSZMMBFP-UHFFFAOYSA-N
XLogP5.78
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50829852) is N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(Cc4ccccc4Cl)CC3)nn12.
What is the InChIKey of N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is JWXOEIWSZMMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6S/c1-25(2,3)29-22-21(17-8-10-19(27)11-9-17)28-23-33(22)30-24(34-23)32-14-12-31(13-15-32)16-18-6-4-5-7-20(18)26/h4-11,29H,12-16H2,1-3H3.
What are the key properties of N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 499.06 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50829852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).