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

C21H18FN7S2 — CID 86287910

IUPAC1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
SMILESFc1ccccc1CN(Cc1cccn1-c1nncs1)Cc1cccn1-c1nncs1
InChIInChI=1S/C21H18FN7S2/c22-19-8-2-1-5-16(19)11-27(12-17-6-3-9-28(17)20-25-23-14-30-20)13-18-7-4-10-29(18)21-26-24-15-31-21/h1-10,14-15H,11-13H2
InChIKeyMQYYVAQBWKVLEJ-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.31
Rot. Bonds8

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

1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine (PubChem CID 86287910) has the molecular formula C21H18FN7S2 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
PubChem CID86287910
Molecular FormulaC21H18FN7S2
Molecular Weight451.56 g/mol
Exact Mass451.10
IUPAC Name1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine
SMILESFc1ccccc1CN(Cc1cccn1-c1nncs1)Cc1cccn1-c1nncs1
InChIInChI=1S/C21H18FN7S2/c22-19-8-2-1-5-16(19)11-27(12-17-6-3-9-28(17)20-25-23-14-30-20)13-18-7-4-10-29(18)21-26-24-15-31-21/h1-10,14-15H,11-13H2
InChIKeyMQYYVAQBWKVLEJ-UHFFFAOYSA-N
XLogP4.31
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The IUPAC name of 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine (CID 86287910) is 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The canonical SMILES for 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine is Fc1ccccc1CN(Cc1cccn1-c1nncs1)Cc1cccn1-c1nncs1.
What is the InChIKey of 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
The InChIKey is MQYYVAQBWKVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7S2/c22-19-8-2-1-5-16(19)11-27(12-17-6-3-9-28(17)20-25-23-14-30-20)13-18-7-4-10-29(18)21-26-24-15-31-21/h1-10,14-15H,11-13H2.
What are the key properties of 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine?
1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine has a molecular weight of 451.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]methanamine is sourced from PubChem (CID 86287910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).