2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole

C10H16ClN3S — CID 131007587

IUPAC2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCCC1C(CCl)CCN1c1nnc(C)s1
InChIInChI=1S/C10H16ClN3S/c1-3-9-8(6-11)4-5-14(9)10-13-12-7(2)15-10/h8-9H,3-6H2,1-2H3
InChIKeyXASJBRPAHYMQDJ-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.69
Rot. Bonds3

About 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole

2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 131007587) has the molecular formula C10H16ClN3S and a molecular weight of 245.78 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID131007587
Molecular FormulaC10H16ClN3S
Molecular Weight245.78 g/mol
Exact Mass245.08
IUPAC Name2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCCC1C(CCl)CCN1c1nnc(C)s1
InChIInChI=1S/C10H16ClN3S/c1-3-9-8(6-11)4-5-14(9)10-13-12-7(2)15-10/h8-9H,3-6H2,1-2H3
InChIKeyXASJBRPAHYMQDJ-UHFFFAOYSA-N
XLogP2.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

[3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]methanamine
CID 102783879
2-[2-(chloromethyl)azepan-1-yl]-5-methyl-1,3,4-thiadiazole
CID 116638932
5-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-1-methyltetrazole
CID 131162490
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methyl-1,3,4-thiadiazole
CID 133354542
1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
CID 65209414
2-(4-bromopiperidin-1-yl)-5-methyl-1,3,4-thiadiazole
CID 80674326
5-[3-(chloromethyl)-2-methylpyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 130948770
2-[3-(bromomethyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 80679860
2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole
CID 65208467
N,N-diethyl-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]propanamide
CID 75519593
methyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 64914175
[1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidin-2-yl]methanol
CID 102784107

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (CID 131007587) is 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is CCC1C(CCl)CCN1c1nnc(C)s1.
What is the InChIKey of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is XASJBRPAHYMQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3S/c1-3-9-8(6-11)4-5-14(9)10-13-12-7(2)15-10/h8-9H,3-6H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 245.78 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-2-ethylpyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 131007587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).