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

C19H25FN6S — CID 50767874

IUPACN-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCN1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C19H25FN6S/c1-19(2,3)22-16-15(13-6-5-7-14(20)12-13)21-17-26(16)23-18(27-17)25-10-8-24(4)9-11-25/h5-7,12,22H,8-11H2,1-4H3
InChIKeyDXDRAHIAIGVWEV-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.56
Rot. Bonds3

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

N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 50767874) has the molecular formula C19H25FN6S and a molecular weight of 388.52 g/mol. Its IUPAC name is N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID50767874
Molecular FormulaC19H25FN6S
Molecular Weight388.52 g/mol
Exact Mass388.18
IUPAC NameN-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCN1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1
InChIInChI=1S/C19H25FN6S/c1-19(2,3)22-16-15(13-6-5-7-14(20)12-13)21-17-26(16)23-18(27-17)25-10-8-24(4)9-11-25/h5-7,12,22H,8-11H2,1-4H3
InChIKeyDXDRAHIAIGVWEV-UHFFFAOYSA-N
XLogP3.56
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 50767874) is N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-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-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is CN1CCN(c2nn3c(NC(C)(C)C)c(-c4cccc(F)c4)nc3s2)CC1.
What is the InChIKey of N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is DXDRAHIAIGVWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6S/c1-19(2,3)22-16-15(13-6-5-7-14(20)12-13)21-17-26(16)23-18(27-17)25-10-8-24(4)9-11-25/h5-7,12,22H,8-11H2,1-4H3.
What are the key properties of N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-tert-butyl-6-(3-fluorophenyl)-2-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 388.52 g/mol, XLogP of 3.56, 3 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-methylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 50767874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).