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

C19H23FN6S — CID 20926701

IUPAC1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
SMILESCN1CCN(c2nnc(-n3cccc3CNCc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)18-22-23-19(27-18)26-8-2-3-17(26)14-21-13-15-4-6-16(20)7-5-15/h2-8,21H,9-14H2,1H3
InChIKeyNFNPEAASDGGYRE-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.51
Rot. Bonds6

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

1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (PubChem CID 20926701) has the molecular formula C19H23FN6S and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
PubChem CID20926701
Molecular FormulaC19H23FN6S
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine
SMILESCN1CCN(c2nnc(-n3cccc3CNCc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)18-22-23-19(27-18)26-8-2-3-17(26)14-21-13-15-4-6-16(20)7-5-15/h2-8,21H,9-14H2,1H3
InChIKeyNFNPEAASDGGYRE-UHFFFAOYSA-N
XLogP2.51
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine (CID 20926701) is 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is CN1CCN(c2nnc(-n3cccc3CNCc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
The InChIKey is NFNPEAASDGGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)18-22-23-19(27-18)26-8-2-3-17(26)14-21-13-15-4-6-16(20)7-5-15/h2-8,21H,9-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine?
1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine has a molecular weight of 386.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 20926701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).