1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione

C18H19FN4O2S — CID 166103727

IUPAC1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)CCN1Cc1nnc(-c2ccccc2F)s1
InChIInChI=1S/C18H19FN4O2S/c19-14-8-4-3-7-13(14)16-21-20-15(26-16)11-22-9-10-23(18(25)17(22)24)12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyGBNRBMBKANPTHL-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.46
Rot. Bonds4

About 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione

1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione (PubChem CID 166103727) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
PubChem CID166103727
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione
SMILESO=C1C(=O)N(C2CCCC2)CCN1Cc1nnc(-c2ccccc2F)s1
InChIInChI=1S/C18H19FN4O2S/c19-14-8-4-3-7-13(14)16-21-20-15(26-16)11-22-9-10-23(18(25)17(22)24)12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2
InChIKeyGBNRBMBKANPTHL-UHFFFAOYSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione (CID 166103727) is 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione is O=C1C(=O)N(C2CCCC2)CCN1Cc1nnc(-c2ccccc2F)s1.
What is the InChIKey of 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
The InChIKey is GBNRBMBKANPTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c19-14-8-4-3-7-13(14)16-21-20-15(26-16)11-22-9-10-23(18(25)17(22)24)12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2.
What are the key properties of 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione?
1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione has a molecular weight of 374.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 166103727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).