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

C13H22ClN3OS — CID 107224024

IUPAC2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(c1nc(CCl)cs1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H22ClN3OS/c1-11(13-15-12(9-14)10-19-13)17-4-2-3-16(5-6-17)7-8-18/h10-11,18H,2-9H2,1H3
InChIKeyPVJXMLBKVMXQGI-UHFFFAOYSA-N
MW303.86 g/mol
LogP1.94
Rot. Bonds5

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

2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107224024) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107224024
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol
SMILESCC(c1nc(CCl)cs1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H22ClN3OS/c1-11(13-15-12(9-14)10-19-13)17-4-2-3-16(5-6-17)7-8-18/h10-11,18H,2-9H2,1H3
InChIKeyPVJXMLBKVMXQGI-UHFFFAOYSA-N
XLogP1.94
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol (CID 107224024) is 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol is CC(c1nc(CCl)cs1)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is PVJXMLBKVMXQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-11(13-15-12(9-14)10-19-13)17-4-2-3-16(5-6-17)7-8-18/h10-11,18H,2-9H2,1H3.
What are the key properties of 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 303.86 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107224024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).