5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine

C14H26N4O2S — CID 136548920

IUPAC5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine
SMILESCN(C)c1ncc(CN2CCC(C)(C)S(=O)(=O)CC2)n1C
InChIInChI=1S/C14H26N4O2S/c1-14(2)6-7-18(8-9-21(14,19)20)11-12-10-15-13(16(3)4)17(12)5/h10H,6-9,11H2,1-5H3
InChIKeyYJTYKKFLJZYCNE-UHFFFAOYSA-N
MW314.46 g/mol
LogP0.89
Rot. Bonds3

About 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine

5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine (PubChem CID 136548920) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine.

Molecular Properties

Compound Name5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine
PubChem CID136548920
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine
SMILESCN(C)c1ncc(CN2CCC(C)(C)S(=O)(=O)CC2)n1C
InChIInChI=1S/C14H26N4O2S/c1-14(2)6-7-18(8-9-21(14,19)20)11-12-10-15-13(16(3)4)17(12)5/h10H,6-9,11H2,1-5H3
InChIKeyYJTYKKFLJZYCNE-UHFFFAOYSA-N
XLogP0.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine?
The IUPAC name of 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine (CID 136548920) is 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine.
What is the SMILES notation for 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine?
The canonical SMILES for 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine is CN(C)c1ncc(CN2CCC(C)(C)S(=O)(=O)CC2)n1C.
What is the InChIKey of 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine?
The InChIKey is YJTYKKFLJZYCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-14(2)6-7-18(8-9-21(14,19)20)11-12-10-15-13(16(3)4)17(12)5/h10H,6-9,11H2,1-5H3.
What are the key properties of 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine?
5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine has a molecular weight of 314.46 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]-N,N,1-trimethylimidazol-2-amine is sourced from PubChem (CID 136548920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).