N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine

C11H22N2OS — CID 66245775

IUPACN-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine
SMILESCNC1COCC1CN1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-12-11-9-14-8-10(11)7-13-3-2-5-15-6-4-13/h10-12H,2-9H2,1H3
InChIKeyIFAAHECMZWHTDE-UHFFFAOYSA-N
MW230.38 g/mol
LogP0.66
Rot. Bonds3

About N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine

N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine (PubChem CID 66245775) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine.

Molecular Properties

Compound NameN-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine
PubChem CID66245775
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC NameN-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine
SMILESCNC1COCC1CN1CCCSCC1
InChIInChI=1S/C11H22N2OS/c1-12-11-9-14-8-10(11)7-13-3-2-5-15-6-4-13/h10-12H,2-9H2,1H3
InChIKeyIFAAHECMZWHTDE-UHFFFAOYSA-N
XLogP0.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine?
The IUPAC name of N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine (CID 66245775) is N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine.
What is the SMILES notation for N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine?
The canonical SMILES for N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine is CNC1COCC1CN1CCCSCC1.
What is the InChIKey of N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine?
The InChIKey is IFAAHECMZWHTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-12-11-9-14-8-10(11)7-13-3-2-5-15-6-4-13/h10-12H,2-9H2,1H3.
What are the key properties of N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine?
N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine has a molecular weight of 230.38 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,4-thiazepan-4-ylmethyl)oxolan-3-amine is sourced from PubChem (CID 66245775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).