4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole

C12H19ClN2S — CID 79184549

IUPAC4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole
SMILESCC1CN(C(C)c2nc(CCl)cs2)CC1C
InChIInChI=1S/C12H19ClN2S/c1-8-5-15(6-9(8)2)10(3)12-14-11(4-13)7-16-12/h7-10H,4-6H2,1-3H3
InChIKeyLUXYRXKFINLSQY-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.53
Rot. Bonds3

About 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole

4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole (PubChem CID 79184549) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole
PubChem CID79184549
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole
SMILESCC1CN(C(C)c2nc(CCl)cs2)CC1C
InChIInChI=1S/C12H19ClN2S/c1-8-5-15(6-9(8)2)10(3)12-14-11(4-13)7-16-12/h7-10H,4-6H2,1-3H3
InChIKeyLUXYRXKFINLSQY-UHFFFAOYSA-N
XLogP3.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 62930740
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474597
4-(chloromethyl)-2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
CID 63153151
4-(chloromethyl)-2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,3-thiazole
CID 64580751
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
CID 107224024
4-(chloromethyl)-2-[1-(4,5-dimethylimidazol-1-yl)ethyl]-1,3-thiazole
CID 62349714
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197411
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine
CID 55256339
4-(chloromethyl)-2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole
CID 116705113
2-[1-(3-methylazetidin-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688026
2-[1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]piperidin-3-yl]ethanol
CID 107228381
4-(chloromethyl)-2-(3-methylpiperidin-1-yl)-1,3-thiazole
CID 43532074

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole (CID 79184549) is 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole is CC1CN(C(C)c2nc(CCl)cs2)CC1C.
What is the InChIKey of 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole?
The InChIKey is LUXYRXKFINLSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-8-5-15(6-9(8)2)10(3)12-14-11(4-13)7-16-12/h7-10H,4-6H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole?
4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole has a molecular weight of 258.82 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole is sourced from PubChem (CID 79184549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).