3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C11H15ClN2OS — CID 79086195

IUPAC3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESClCc1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C11H15ClN2OS/c12-4-9-5-13-11(16-9)10-6-14-3-1-2-8(14)7-15-10/h5,8,10H,1-4,6-7H2
InChIKeyGRFGHCIHCFNRQW-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.42
Rot. Bonds2

About 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 79086195) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID79086195
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESClCc1cnc(C2CN3CCCC3CO2)s1
InChIInChI=1S/C11H15ClN2OS/c12-4-9-5-13-11(16-9)10-6-14-3-1-2-8(14)7-15-10/h5,8,10H,1-4,6-7H2
InChIKeyGRFGHCIHCFNRQW-UHFFFAOYSA-N
XLogP2.42
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Chloromethyl)-2-(oxolan-2-yl)-1,3-thiazole
CID 65575266
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 78943207
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 79083490
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methanol
CID 79086067
2-[5-(Chloromethyl)-1,3-thiazol-2-yl]-4-methylmorpholine
CID 79086194
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 79088238
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 79088268
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 79088334
N-[[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 79088458
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]ethanamine
CID 79089059
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]methanamine
CID 79089153
1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 79089252

Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 79086195) is 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is ClCc1cnc(C2CN3CCCC3CO2)s1.
What is the InChIKey of 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is GRFGHCIHCFNRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c12-4-9-5-13-11(16-9)10-6-14-3-1-2-8(14)7-15-10/h5,8,10H,1-4,6-7H2.
What are the key properties of 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 258.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 79086195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).