2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide

C12H17ClN2O2S — CID 61436341

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(CC1CCCO1)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H17ClN2O2S/c1-15(7-10-3-2-4-17-10)12(16)5-11-14-9(6-13)8-18-11/h8,10H,2-7H2,1H3
InChIKeyJSRUKVRIGCOMGE-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.06
Rot. Bonds5

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 61436341) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID61436341
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCN(CC1CCCO1)C(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H17ClN2O2S/c1-15(7-10-3-2-4-17-10)12(16)5-11-14-9(6-13)8-18-11/h8,10H,2-7H2,1H3
InChIKeyJSRUKVRIGCOMGE-UHFFFAOYSA-N
XLogP2.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.06
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

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63275198
2-(2-chlorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733181
2-(4-aminophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430867
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(5-hydroxypentyl)-N-methylacetamide
CID 107201763
2-(2-aminophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61430866
4-(chloromethyl)-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 61435799
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-(oxolan-2-yl)acetamide
CID 65155393
2-(3-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 110733180
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78974447
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
N-methyl-N-(oxolan-2-ylmethyl)carbamoyl chloride
CID 79887071
N-[[2-(aminomethyl)-1,3-thiazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 62431015

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide (CID 61436341) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide is CN(CC1CCCO1)C(=O)Cc1nc(CCl)cs1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JSRUKVRIGCOMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-15(7-10-3-2-4-17-10)12(16)5-11-14-9(6-13)8-18-11/h8,10H,2-7H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 288.80 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 61436341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).