4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole

C11H17ClN2S — CID 83157208

IUPAC4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole
SMILESCC1(C)CCCN(c2nc(Cl)cs2)CC1
InChIInChI=1S/C11H17ClN2S/c1-11(2)4-3-6-14(7-5-11)10-13-9(12)8-15-10/h8H,3-7H2,1-2H3
InChIKeyAFUDQKUITJKXIG-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.81
Rot. Bonds1

About 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole

4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole (PubChem CID 83157208) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole
PubChem CID83157208
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC Name4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole
SMILESCC1(C)CCCN(c2nc(Cl)cs2)CC1
InChIInChI=1S/C11H17ClN2S/c1-11(2)4-3-6-14(7-5-11)10-13-9(12)8-15-10/h8H,3-7H2,1-2H3
InChIKeyAFUDQKUITJKXIG-UHFFFAOYSA-N
XLogP3.81
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole?
The IUPAC name of 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole (CID 83157208) is 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole.
What is the SMILES notation for 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole?
The canonical SMILES for 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole is CC1(C)CCCN(c2nc(Cl)cs2)CC1.
What is the InChIKey of 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole?
The InChIKey is AFUDQKUITJKXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-11(2)4-3-6-14(7-5-11)10-13-9(12)8-15-10/h8H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole?
4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole has a molecular weight of 244.79 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4-dimethylazepan-1-yl)-1,3-thiazole is sourced from PubChem (CID 83157208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).