2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole

C16H25ClN2S — CID 62930740

IUPAC2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H25ClN2S/c1-13(15-18-14(11-17)12-20-15)19-9-7-16(8-10-19)5-3-2-4-6-16/h12-13H,2-11H2,1H3
InChIKeyDVEZUOSHBBYFDW-UHFFFAOYSA-N
MW312.91 g/mol
LogP4.99
Rot. Bonds3

About 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole

2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 62930740) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID62930740
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
SMILESCC(c1nc(CCl)cs1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H25ClN2S/c1-13(15-18-14(11-17)12-20-15)19-9-7-16(8-10-19)5-3-2-4-6-16/h12-13H,2-11H2,1H3
InChIKeyDVEZUOSHBBYFDW-UHFFFAOYSA-N
XLogP4.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 54.99
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-[1-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1,3-thiazole
CID 79184549
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
CID 107224024
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
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
4-(chloromethyl)-2-(1-methoxycycloheptyl)-1,3-thiazole
CID 116744317
2-[1-(azepan-1-yl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 79688728
3-[6-(chloromethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane
CID 66466419
4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 43585535
4-(chloromethyl)-2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole
CID 116705113
3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline
CID 62937705

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole (CID 62930740) is 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole is CC(c1nc(CCl)cs1)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is DVEZUOSHBBYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-13(15-18-14(11-17)12-20-15)19-9-7-16(8-10-19)5-3-2-4-6-16/h12-13H,2-11H2,1H3.
What are the key properties of 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole?
2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 312.91 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 62930740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).