2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine

C13H24N4S — CID 107453958

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
SMILESCn1cncc1C(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H24N4S/c1-13(2)4-5-17(6-7-18-13)11(8-14)12-9-15-10-16(12)3/h9-11H,4-8,14H2,1-3H3
InChIKeyGXWHLOLOKNAHRR-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.64
Rot. Bonds3

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine (PubChem CID 107453958) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
PubChem CID107453958
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine
SMILESCn1cncc1C(CN)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H24N4S/c1-13(2)4-5-17(6-7-18-13)11(8-14)12-9-15-10-16(12)3/h9-11H,4-8,14H2,1-3H3
InChIKeyGXWHLOLOKNAHRR-UHFFFAOYSA-N
XLogP1.64
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylimidazol-4-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 66117100
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(6-methyl-3-pyridinyl)ethanamine
CID 107454005
2-(4,4-dimethylpiperidin-1-yl)-2-(3-ethylimidazol-4-yl)ethanamine
CID 66133686
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 107454286
2-[4-(difluoromethyl)phenyl]-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454319
2-(4,4-dimethylazepan-1-yl)-2-(3-propylimidazol-4-yl)ethanamine
CID 66131413
2-(3-bromothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107453920
2-(2,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454108
2-(3-methylimidazol-4-yl)-2-(3-phenylpyrrolidin-1-yl)ethanamine
CID 66119616
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-fluoro-4-methylphenyl)ethanamine
CID 107453975
2-(4-chloro-2-fluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454238
2-(4-bromo-5-chlorothiophen-2-yl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanamine
CID 107454245

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine (CID 107453958) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine is Cn1cncc1C(CN)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine?
The InChIKey is GXWHLOLOKNAHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-13(2)4-5-17(6-7-18-13)11(8-14)12-9-15-10-16(12)3/h9-11H,4-8,14H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine has a molecular weight of 268.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(3-methylimidazol-4-yl)ethanamine is sourced from PubChem (CID 107453958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).