N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C23H31FN6S — CID 20972459

IUPACN-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCCN1CCN(c2nn3c(NC4CCCCCC4)c(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C23H31FN6S/c1-2-28-13-15-29(16-14-28)23-27-30-21(25-19-7-5-3-4-6-8-19)20(26-22(30)31-23)17-9-11-18(24)12-10-17/h9-12,19,25H,2-8,13-16H2,1H3
InChIKeyZGYHMLZJJYLSKW-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.87
Rot. Bonds5

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

N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 20972459) has the molecular formula C23H31FN6S and a molecular weight of 442.61 g/mol. Its IUPAC name is N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound NameN-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID20972459
Molecular FormulaC23H31FN6S
Molecular Weight442.61 g/mol
Exact Mass442.23
IUPAC NameN-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCCN1CCN(c2nn3c(NC4CCCCCC4)c(-c4ccc(F)cc4)nc3s2)CC1
InChIInChI=1S/C23H31FN6S/c1-2-28-13-15-29(16-14-28)23-27-30-21(25-19-7-5-3-4-6-8-19)20(26-22(30)31-23)17-9-11-18(24)12-10-17/h9-12,19,25H,2-8,13-16H2,1H3
InChIKeyZGYHMLZJJYLSKW-UHFFFAOYSA-N
XLogP4.87
TPSA48.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-6-(4-ethylphenyl)-2-(4-ethylpiperazin-1-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50825714
N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 50829790
1-[4-[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825709
2-[4-[5-(cyclopentylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-N-propylacetamide
CID 50829778
4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-methylpiperazine-1-carboxamide
CID 50825509
1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone
CID 50825900
N-cyclopentyl-2-(4-methylpiperazin-1-yl)-6-(4-phenylmethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
CID 20972465
1-[4-[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 50825745
cyclopentyl-[4-[5-(cyclopentylamino)-6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]methanone
CID 50825777
[4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 50825780
[4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 50825840
4-[5-(cyclopentylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 50825435

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 20972459) is N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is CCN1CCN(c2nn3c(NC4CCCCCC4)c(-c4ccc(F)cc4)nc3s2)CC1.
What is the InChIKey of N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is ZGYHMLZJJYLSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6S/c1-2-28-13-15-29(16-14-28)23-27-30-21(25-19-7-5-3-4-6-8-19)20(26-22(30)31-23)17-9-11-18(24)12-10-17/h9-12,19,25H,2-8,13-16H2,1H3.
What are the key properties of N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 442.61 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(4-ethylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 20972459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).