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

C25H28N6S — CID 20926531

IUPACN-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine
SMILESc1ccc(CNCc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C25H28N6S/c1-3-8-21(9-4-1)18-26-19-23-12-7-13-31(23)25-28-27-24(32-25)30-16-14-29(15-17-30)20-22-10-5-2-6-11-22/h1-13,26H,14-20H2
InChIKeyJJHMQLFEDGBGBI-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.94
Rot. Bonds8

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

N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine (PubChem CID 20926531) has the molecular formula C25H28N6S and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine
PubChem CID20926531
Molecular FormulaC25H28N6S
Molecular Weight444.61 g/mol
Exact Mass444.21
IUPAC NameN-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine
SMILESc1ccc(CNCc2cccn2-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)cc1
InChIInChI=1S/C25H28N6S/c1-3-8-21(9-4-1)18-26-19-23-12-7-13-31(23)25-28-27-24(32-25)30-16-14-29(15-17-30)20-22-10-5-2-6-11-22/h1-13,26H,14-20H2
InChIKeyJJHMQLFEDGBGBI-UHFFFAOYSA-N
XLogP3.94
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.94
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-(4-fluorophenyl)methanamine
CID 20926526
1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926721
1-(4-ethoxyphenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926715
N-[[1-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 20926777
1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
CID 20926726
2-[2-(piperidin-1-ylmethyl)pyrrol-1-yl]-5-pyrrolidin-1-yl-1,3,4-thiadiazole
CID 20926616
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
2-(4-benzylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365872
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethylaniline
CID 46281799
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
N-[[1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-methylsulfanylaniline
CID 46281801

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-phenylmethanamine?
The IUPAC name of N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine (CID 20926531) is N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine is c1ccc(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-phenylmethanamine?
The InChIKey is JJHMQLFEDGBGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6S/c1-3-8-21(9-4-1)18-26-19-23-12-7-13-31(23)25-28-27-24(32-25)30-16-14-29(15-17-30)20-22-10-5-2-6-11-22/h1-13,26H,14-20H2.
What are the key properties of N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine?
N-[[1-[5-(4-benzylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-phenylmethanamine has a molecular weight of 444.61 g/mol, XLogP of 3.94, 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-phenylmethanamine is sourced from PubChem (CID 20926531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).