1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine

C11H17Cl2N3S — CID 81474880

IUPAC1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2nc(Cl)c(CCl)s2)CC1N(C)C
InChIInChI=1S/C11H17Cl2N3S/c1-7-5-16(6-8(7)15(2)3)11-14-10(13)9(4-12)17-11/h7-8H,4-6H2,1-3H3
InChIKeyMGLHBVLNDRACGB-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.92
Rot. Bonds3

About 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine

1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81474880) has the molecular formula C11H17Cl2N3S and a molecular weight of 294.25 g/mol. Its IUPAC name is 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81474880
Molecular FormulaC11H17Cl2N3S
Molecular Weight294.25 g/mol
Exact Mass293.05
IUPAC Name1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2nc(Cl)c(CCl)s2)CC1N(C)C
InChIInChI=1S/C11H17Cl2N3S/c1-7-5-16(6-8(7)15(2)3)11-14-10(13)9(4-12)17-11/h7-8H,4-6H2,1-3H3
InChIKeyMGLHBVLNDRACGB-UHFFFAOYSA-N
XLogP2.92
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81474880) is 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(c2nc(Cl)c(CCl)s2)CC1N(C)C.
What is the InChIKey of 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is MGLHBVLNDRACGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl2N3S/c1-7-5-16(6-8(7)15(2)3)11-14-10(13)9(4-12)17-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 294.25 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81474880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).