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

C22H30N6S — CID 20926721

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

1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (PubChem CID 20926721) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
• PubChem CID: 20926721
• Molecular Formula: C22H30N6S
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.23
• IUPAC Name: 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
• SMILES: CCCN1CCN(c2nnc(-n3cccc3CNCc3ccc(C)cc3)s2)CC1
• InChI: InChI=1S/C22H30N6S/c1-3-10-26-12-14-27(15-13-26)21-24-25-22(29-21)28-11-4-5-20(28)17-23-16-19-8-6-18(2)7-9-19/h4-9,11,23H,3,10,12-17H2,1-2H3
• InChIKey: BDZSPQWNWJTYCH-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?

The IUPAC name of 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (CID 20926721) is 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.

What is the SMILES notation for 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?

The canonical SMILES for 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is CCCN1CCN(c2nnc(-n3cccc3CNCc3ccc(C)cc3)s2)CC1.

What is the InChIKey of 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?

The InChIKey is BDZSPQWNWJTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-3-10-26-12-14-27(15-13-26)21-24-25-22(29-21)28-11-4-5-20(28)17-23-16-19-8-6-18(2)7-9-19/h4-9,11,23H,3,10,12-17H2,1-2H3.

What are the key properties of 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?

1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine has a molecular weight of 410.59 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 20926721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).