5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole

C13H14ClN3S — CID 55037270

IUPAC5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole
SMILESClc1snnc1CN1CCC(c2ccccc2)C1
InChIInChI=1S/C13H14ClN3S/c14-13-12(15-16-18-13)9-17-7-6-11(8-17)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyWUMOFFCLNPABIS-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.18
Rot. Bonds3

About 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole

5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole (PubChem CID 55037270) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole
PubChem CID55037270
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole
SMILESClc1snnc1CN1CCC(c2ccccc2)C1
InChIInChI=1S/C13H14ClN3S/c14-13-12(15-16-18-13)9-17-7-6-11(8-17)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyWUMOFFCLNPABIS-UHFFFAOYSA-N
XLogP3.18
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole (CID 55037270) is 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole is Clc1snnc1CN1CCC(c2ccccc2)C1.
What is the InChIKey of 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole?
The InChIKey is WUMOFFCLNPABIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c14-13-12(15-16-18-13)9-17-7-6-11(8-17)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole?
5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole has a molecular weight of 279.80 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]thiadiazole is sourced from PubChem (CID 55037270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).