2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole

C11H15ClN2S — CID 130978354

IUPAC2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(N2CCC3CCCC32)n1
InChIInChI=1S/C11H15ClN2S/c12-6-9-7-15-11(13-9)14-5-4-8-2-1-3-10(8)14/h7-8,10H,1-6H2
InChIKeyHBHFHNUHHUMTSH-UHFFFAOYSA-N
MW242.77 g/mol
LogP3.26
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole

2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole (PubChem CID 130978354) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole
PubChem CID130978354
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(N2CCC3CCCC32)n1
InChIInChI=1S/C11H15ClN2S/c12-6-9-7-15-11(13-9)14-5-4-8-2-1-3-10(8)14/h7-8,10H,1-6H2
InChIKeyHBHFHNUHHUMTSH-UHFFFAOYSA-N
XLogP3.26
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.26
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

4-(chloromethyl)-2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazole
CID 62122876
4-(chloromethyl)-2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole
CID 60974332
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62890368
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-thiazol-4-yl]ethanone
CID 82751506
1-[2-(chloromethyl)-4-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750360
ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574451
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-4-ethyl-1,3-thiazole
CID 103198203
4-(chloromethyl)-2-(3-methylpiperidin-1-yl)-1,3-thiazole
CID 43532074
N-[1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,3-thiazol-4-yl]ethyl]propan-1-amine
CID 65322394
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000
2-(3-chloro-2-methylpiperidin-1-yl)-4-ethyl-1,3-thiazole
CID 131043281
ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
CID 102729075

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole (CID 130978354) is 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole is ClCc1csc(N2CCC3CCCC32)n1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole?
The InChIKey is HBHFHNUHHUMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c12-6-9-7-15-11(13-9)14-5-4-8-2-1-3-10(8)14/h7-8,10H,1-6H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole?
2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole has a molecular weight of 242.77 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 130978354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).