[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine

C16H32N2OS — CID 107453908

IUPAC[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
SMILESCCC1(C)CC(CN)(N2CCSC(C)(C)CC2)CCO1
InChIInChI=1S/C16H32N2OS/c1-5-15(4)12-16(13-17,7-10-19-15)18-8-6-14(2,3)20-11-9-18/h5-13,17H2,1-4H3
InChIKeyYBUBYBUCWNTEAL-UHFFFAOYSA-N
MW300.51 g/mol
LogP2.88
Rot. Bonds3

About [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine (PubChem CID 107453908) has the molecular formula C16H32N2OS and a molecular weight of 300.51 g/mol. Its IUPAC name is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
PubChem CID107453908
Molecular FormulaC16H32N2OS
Molecular Weight300.51 g/mol
Exact Mass300.22
IUPAC Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
SMILESCCC1(C)CC(CN)(N2CCSC(C)(C)CC2)CCO1
InChIInChI=1S/C16H32N2OS/c1-5-15(4)12-16(13-17,7-10-19-15)18-8-6-14(2,3)20-11-9-18/h5-13,17H2,1-4H3
InChIKeyYBUBYBUCWNTEAL-UHFFFAOYSA-N
XLogP2.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 52.88
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)-2-ethyl-2-methyloxan-4-yl]methanamine?
The IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine (CID 107453908) is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine.
What is the SMILES notation for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine?
The canonical SMILES for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine is CCC1(C)CC(CN)(N2CCSC(C)(C)CC2)CCO1.
What is the InChIKey of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine?
The InChIKey is YBUBYBUCWNTEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2OS/c1-5-15(4)12-16(13-17,7-10-19-15)18-8-6-14(2,3)20-11-9-18/h5-13,17H2,1-4H3.
What are the key properties of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine?
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine has a molecular weight of 300.51 g/mol, XLogP of 2.88, 3 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)-2-ethyl-2-methyloxan-4-yl]methanamine is sourced from PubChem (CID 107453908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).