2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone

C14H23ClN4OS — CID 62888535

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
SMILESCN(C)CCN1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C14H23ClN4OS/c1-17(2)3-4-18-5-7-19(8-6-18)14(20)9-13-16-12(10-15)11-21-13/h11H,3-10H2,1-2H3
InChIKeyCIFAXYHFZYZEJV-UHFFFAOYSA-N
MW330.89 g/mol
LogP1.13
Rot. Bonds6

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone (PubChem CID 62888535) has the molecular formula C14H23ClN4OS and a molecular weight of 330.89 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
PubChem CID62888535
Molecular FormulaC14H23ClN4OS
Molecular Weight330.89 g/mol
Exact Mass330.13
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
SMILESCN(C)CCN1CCN(C(=O)Cc2nc(CCl)cs2)CC1
InChIInChI=1S/C14H23ClN4OS/c1-17(2)3-4-18-5-7-19(8-6-18)14(20)9-13-16-12(10-15)11-21-13/h11H,3-10H2,1-2H3
InChIKeyCIFAXYHFZYZEJV-UHFFFAOYSA-N
XLogP1.13
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.89
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107224022
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-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63978263
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-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanone
CID 62888189
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 80576750
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386745
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-thiomorpholin-4-ylethyl)acetamide
CID 106326607
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]acetamide
CID 63275198
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110450611

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone (CID 62888535) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone is CN(C)CCN1CCN(C(=O)Cc2nc(CCl)cs2)CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone?
The InChIKey is CIFAXYHFZYZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4OS/c1-17(2)3-4-18-5-7-19(8-6-18)14(20)9-13-16-12(10-15)11-21-13/h11H,3-10H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone has a molecular weight of 330.89 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 62888535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).