N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine

C25H27FN6S — CID 20926526

IUPACN-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(CNCc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C25H27FN6S/c26-22-10-8-20(9-11-22)17-27-18-23-7-4-12-32(23)25-29-28-24(33-25)31-15-13-30(14-16-31)19-21-5-2-1-3-6-21/h1-12,27H,13-19H2
InChIKeyABJCUCRIUYILNH-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.08
Rot. Bonds8

About N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine

N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 20926526) has the molecular formula C25H27FN6S and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID20926526
Molecular FormulaC25H27FN6S
Molecular Weight462.60 g/mol
Exact Mass462.20
IUPAC NameN-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine
SMILESFc1ccc(CNCc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C25H27FN6S/c26-22-10-8-20(9-11-22)17-27-18-23-7-4-12-32(23)25-29-28-24(33-25)31-15-13-30(14-16-31)19-21-5-2-1-3-6-21/h1-12,27H,13-19H2
InChIKeyABJCUCRIUYILNH-UHFFFAOYSA-N
XLogP4.08
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine
CID 20926531
1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926721
1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926726
1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926715
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 20926777
2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
CID 20926616
3-fluoro-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
CID 46281751
3-(azepan-1-yl)-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propan-1-amine
CID 20926620
2-bromo-N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]aniline
CID 46281772
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950042
2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365872

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine (CID 20926526) is N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine is Fc1ccc(CNCc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1.
What is the InChIKey of N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is ABJCUCRIUYILNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6S/c26-22-10-8-20(9-11-22)17-27-18-23-7-4-12-32(23)25-29-28-24(33-25)31-15-13-30(14-16-31)19-21-5-2-1-3-6-21/h1-12,27H,13-19H2.
What are the key properties of N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 462.60 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 20926526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).