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

C21H27FN6S — CID 20926726

IUPAC1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
SMILESCCCN1CCN(c2nnc(-n3cccc3CNCc3ccccc3F)s2)CC1
InChIInChI=1S/C21H27FN6S/c1-2-9-26-11-13-27(14-12-26)20-24-25-21(29-20)28-10-5-7-18(28)16-23-15-17-6-3-4-8-19(17)22/h3-8,10,23H,2,9,11-16H2,1H3
InChIKeyDJRYQBJUKJRZCW-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.29
Rot. Bonds8

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

1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (PubChem CID 20926726) has the molecular formula C21H27FN6S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
PubChem CID20926726
Molecular FormulaC21H27FN6S
Molecular Weight414.55 g/mol
Exact Mass414.20
IUPAC Name1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
SMILESCCCN1CCN(c2nnc(-n3cccc3CNCc3ccccc3F)s2)CC1
InChIInChI=1S/C21H27FN6S/c1-2-9-26-11-13-27(14-12-26)20-24-25-21(29-20)28-10-5-7-18(28)16-23-15-17-6-3-4-8-19(17)22/h3-8,10,23H,2,9,11-16H2,1H3
InChIKeyDJRYQBJUKJRZCW-UHFFFAOYSA-N
XLogP3.29
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The IUPAC name of 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (CID 20926726) is 1-(2-fluorophenyl)-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-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is CCCN1CCN(c2nnc(-n3cccc3CNCc3ccccc3F)s2)CC1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The InChIKey is DJRYQBJUKJRZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6S/c1-2-9-26-11-13-27(14-12-26)20-24-25-21(29-20)28-10-5-7-18(28)16-23-15-17-6-3-4-8-19(17)22/h3-8,10,23H,2,9,11-16H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine has a molecular weight of 414.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[[1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 20926726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).