4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one

C11H16ClN3OS — CID 65366352

IUPAC4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CCc2nc(CCl)cs2)CCCN1
InChIInChI=1S/C11H16ClN3OS/c12-6-9-8-17-11(14-9)2-5-15-4-1-3-13-10(16)7-15/h8H,1-7H2,(H,13,16)
InChIKeyIXCCUAWALSWECD-UHFFFAOYSA-N
MW273.79 g/mol
LogP1.25
Rot. Bonds4

About 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one

4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one (PubChem CID 65366352) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one
PubChem CID65366352
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CCc2nc(CCl)cs2)CCCN1
InChIInChI=1S/C11H16ClN3OS/c12-6-9-8-17-11(14-9)2-5-15-4-1-3-13-10(16)7-15/h8H,1-7H2,(H,13,16)
InChIKeyIXCCUAWALSWECD-UHFFFAOYSA-N
XLogP1.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-1,3-thiazole
CID 63153110
4-(chloromethyl)-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1,3-thiazole
CID 62206798
2-[3-(azocan-1-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 43320490
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 61433252
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylimidazolidine-2,4-dione
CID 43138467
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43320527
[1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]piperidin-4-yl]methanol
CID 43138386
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
CID 63606669
4-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]thiomorpholine
CID 43138391
2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375124
4-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 14574145

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one (CID 65366352) is 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one is O=C1CN(CCc2nc(CCl)cs2)CCCN1.
What is the InChIKey of 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one?
The InChIKey is IXCCUAWALSWECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c12-6-9-8-17-11(14-9)2-5-15-4-1-3-13-10(16)7-15/h8H,1-7H2,(H,13,16).
What are the key properties of 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one?
4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one has a molecular weight of 273.79 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).