2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

C13H20ClN3O2S — CID 107224022

IUPAC2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1nc(CCl)cs1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20ClN3O2S/c14-9-11-10-20-12(15-11)8-13(19)17-3-1-2-16(4-5-17)6-7-18/h10,18H,1-9H2
InChIKeyCOQVNHVFTMJGLU-UHFFFAOYSA-N
MW317.84 g/mol
LogP0.95
Rot. Bonds5

About 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone

2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 107224022) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID107224022
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1nc(CCl)cs1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H20ClN3O2S/c14-9-11-10-20-12(15-11)8-13(19)17-3-1-2-16(4-5-17)6-7-18/h10,18H,1-9H2
InChIKeyCOQVNHVFTMJGLU-UHFFFAOYSA-N
XLogP0.95
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 50.95
H-Bond Donors ≤ 51
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-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62888535
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110450611
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
1-piperidin-1-yl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386560
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 63308156
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62968869
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
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-(4-sulfanylphenyl)ethanone
CID 107226666
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62124682
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
CID 107224024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone (CID 107224022) is 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1nc(CCl)cs1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is COQVNHVFTMJGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c14-9-11-10-20-12(15-11)8-13(19)17-3-1-2-16(4-5-17)6-7-18/h10,18H,1-9H2.
What are the key properties of 2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone?
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 317.84 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 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-hydroxyethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 107224022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).