2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone

C12H17ClN2O2S — CID 62968869

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2nc(CCl)cs2)CCCO1
InChIInChI=1S/C12H17ClN2O2S/c1-9-7-15(3-2-4-17-9)12(16)5-11-14-10(6-13)8-18-11/h8-9H,2-7H2,1H3
InChIKeyLSXDUKIOFDLRGU-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.06
Rot. Bonds3

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 62968869) 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]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID62968869
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCC1CN(C(=O)Cc2nc(CCl)cs2)CCCO1
InChIInChI=1S/C12H17ClN2O2S/c1-9-7-15(3-2-4-17-9)12(16)5-11-14-10(6-13)8-18-11/h8-9H,2-7H2,1H3
InChIKeyLSXDUKIOFDLRGU-UHFFFAOYSA-N
XLogP2.06
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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]-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79170928
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 114799150
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62124682
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63978263
2-(5-amino-2-pyridinyl)-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 107338725
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107224022
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 94676087
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3,5-trimethylpiperidin-1-yl)ethanone
CID 114594475
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62888535
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[(4-methylmorpholin-2-yl)methyl]acetamide
CID 79071061
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
CID 61436341

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone (CID 62968869) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone is CC1CN(C(=O)Cc2nc(CCl)cs2)CCCO1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is LSXDUKIOFDLRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-9-7-15(3-2-4-17-9)12(16)5-11-14-10(6-13)8-18-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 288.80 g/mol, XLogP of 2.06, 3 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]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 62968869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).