4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine

C13H26N2OS — CID 107456216

IUPAC4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
SMILESCC1(C)CCN(CC2(N)CCOCC2)CCS1
InChIInChI=1S/C13H26N2OS/c1-12(2)3-6-15(7-10-17-12)11-13(14)4-8-16-9-5-13/h3-11,14H2,1-2H3
InChIKeyQCHWRHGXNOKAOG-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.71
Rot. Bonds2

About 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine

4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine (PubChem CID 107456216) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
PubChem CID107456216
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
SMILESCC1(C)CCN(CC2(N)CCOCC2)CCS1
InChIInChI=1S/C13H26N2OS/c1-12(2)3-6-15(7-10-17-12)11-13(14)4-8-16-9-5-13/h3-11,14H2,1-2H3
InChIKeyQCHWRHGXNOKAOG-UHFFFAOYSA-N
XLogP1.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine?
The IUPAC name of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine (CID 107456216) is 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine.
What is the SMILES notation for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine?
The canonical SMILES for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine is CC1(C)CCN(CC2(N)CCOCC2)CCS1.
What is the InChIKey of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine?
The InChIKey is QCHWRHGXNOKAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-12(2)3-6-15(7-10-17-12)11-13(14)4-8-16-9-5-13/h3-11,14H2,1-2H3.
What are the key properties of 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine?
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine has a molecular weight of 258.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine is sourced from PubChem (CID 107456216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).