N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine

C14H28N2OS — CID 62390826

IUPACN-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(CN2CCCSCC2)CCOCC1
InChIInChI=1S/C14H28N2OS/c1-2-15-12-14(4-8-17-9-5-14)13-16-6-3-10-18-11-7-16/h15H,2-13H2,1H3
InChIKeyPJVYEQZZWWCNMH-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.83
Rot. Bonds5

About N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine

N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine (PubChem CID 62390826) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine
PubChem CID62390826
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(CN2CCCSCC2)CCOCC1
InChIInChI=1S/C14H28N2OS/c1-2-15-12-14(4-8-17-9-5-14)13-16-6-3-10-18-11-7-16/h15H,2-13H2,1H3
InChIKeyPJVYEQZZWWCNMH-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine?
The IUPAC name of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine (CID 62390826) is N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine is CCNCC1(CN2CCCSCC2)CCOCC1.
What is the InChIKey of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine?
The InChIKey is PJVYEQZZWWCNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-2-15-12-14(4-8-17-9-5-14)13-16-6-3-10-18-11-7-16/h15H,2-13H2,1H3.
What are the key properties of N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine?
N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine has a molecular weight of 272.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4-thiazepan-4-ylmethyl)oxan-4-yl]methyl]ethanamine is sourced from PubChem (CID 62390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).