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

C15H30N2OS — CID 107454297

IUPAC[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine
SMILESCCC1CC(CN)(N2CCSC(C)(C)CC2)CCO1
InChIInChI=1S/C15H30N2OS/c1-4-13-11-15(12-16,6-9-18-13)17-7-5-14(2,3)19-10-8-17/h13H,4-12,16H2,1-3H3
InChIKeyYOAPZFOGUXOKEK-UHFFFAOYSA-N
MW286.48 g/mol
LogP2.49
Rot. Bonds3

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

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine (PubChem CID 107454297) has the molecular formula C15H30N2OS and a molecular weight of 286.48 g/mol. Its IUPAC name is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine
PubChem CID107454297
Molecular FormulaC15H30N2OS
Molecular Weight286.48 g/mol
Exact Mass286.21
IUPAC Name[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine
SMILESCCC1CC(CN)(N2CCSC(C)(C)CC2)CCO1
InChIInChI=1S/C15H30N2OS/c1-4-13-11-15(12-16,6-9-18-13)17-7-5-14(2,3)19-10-8-17/h13H,4-12,16H2,1-3H3
InChIKeyYOAPZFOGUXOKEK-UHFFFAOYSA-N
XLogP2.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,4-dimethylcyclohexyl]methanamine
CID 107453837
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyl-2-methyloxan-4-yl]methanamine
CID 107453908
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-propan-2-ylpiperidin-4-yl]methanamine
CID 107454254
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
CID 107453906
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-propyloxan-4-yl]methanamine
CID 79938479
[1-(2-ethylmorpholin-4-yl)-4-methylcyclohexyl]methanamine
CID 43562544
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-propyloxan-4-yl]methanamine
CID 64576658
N-[4-(aminomethyl)-2-ethyloxan-4-yl]piperidin-1-amine
CID 83012158
4-(difluoromethyl)-2-ethyloxan-4-amine
CID 80605249
[4-ethyl-1-(4-ethyl-4-methylpiperidin-1-yl)cyclohexyl]methanamine
CID 63465619
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-propan-2-yloxan-4-yl]methanamine
CID 79938560
(3-thiomorpholin-4-yloxolan-3-yl)methanamine
CID 63335224

Frequently Asked Questions

What is the IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine?
The IUPAC name of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine (CID 107454297) is [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine.
What is the SMILES notation for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine?
The canonical SMILES for [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine is CCC1CC(CN)(N2CCSC(C)(C)CC2)CCO1.
What is the InChIKey of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine?
The InChIKey is YOAPZFOGUXOKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-4-13-11-15(12-16,6-9-18-13)17-7-5-14(2,3)19-10-8-17/h13H,4-12,16H2,1-3H3.
What are the key properties of [4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine?
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethyloxan-4-yl]methanamine has a molecular weight of 286.48 g/mol, XLogP of 2.49, 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-ethyloxan-4-yl]methanamine is sourced from PubChem (CID 107454297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).