2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole

C13H15N3S — CID 167745767

IUPAC2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESc1ccc(CC2CCN(c3nncs3)C2)cc1
InChIInChI=1S/C13H15N3S/c1-2-4-11(5-3-1)8-12-6-7-16(9-12)13-15-14-10-17-13/h1-5,10,12H,6-9H2
InChIKeyVTECMSKIHCUFCB-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.61
Rot. Bonds3

About 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole

2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole (PubChem CID 167745767) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole
PubChem CID167745767
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole
SMILESc1ccc(CC2CCN(c3nncs3)C2)cc1
InChIInChI=1S/C13H15N3S/c1-2-4-11(5-3-1)8-12-6-7-16(9-12)13-15-14-10-17-13/h1-5,10,12H,6-9H2
InChIKeyVTECMSKIHCUFCB-UHFFFAOYSA-N
XLogP2.61
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-benzyl-1-(4-methylphenyl)piperidine
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[2-(4-benzylpiperidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanol
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[2-(4-benzylpiperidin-1-yl)-1,3-thiazol-5-yl]methanamine
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4-(4-benzylpiperidin-1-yl)-3-bromopyridine
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4-(4-benzylpiperidin-1-yl)benzoic acid
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5-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-1-phenyltetrazole
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3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine
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CID 110452584

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole (CID 167745767) is 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole is c1ccc(CC2CCN(c3nncs3)C2)cc1.
What is the InChIKey of 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is VTECMSKIHCUFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-4-11(5-3-1)8-12-6-7-16(9-12)13-15-14-10-17-13/h1-5,10,12H,6-9H2.
What are the key properties of 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole?
2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 245.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylpyrrolidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 167745767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).