[1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine

C13H27N3S — CID 61419010

IUPAC[1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine
SMILESCCN1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C13H27N3S/c1-2-15-7-4-13(12-14,5-8-15)16-6-3-10-17-11-9-16/h2-12,14H2,1H3
InChIKeyBDZJFGAXUPIUPK-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.24
Rot. Bonds3

About [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine

[1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine (PubChem CID 61419010) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine
PubChem CID61419010
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name[1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine
SMILESCCN1CCC(CN)(N2CCCSCC2)CC1
InChIInChI=1S/C13H27N3S/c1-2-15-7-4-13(12-14,5-8-15)16-6-3-10-17-11-9-16/h2-12,14H2,1H3
InChIKeyBDZJFGAXUPIUPK-UHFFFAOYSA-N
XLogP1.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine (CID 61419010) is [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine is CCN1CCC(CN)(N2CCCSCC2)CC1.
What is the InChIKey of [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
The InChIKey is BDZJFGAXUPIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-2-15-7-4-13(12-14,5-8-15)16-6-3-10-17-11-9-16/h2-12,14H2,1H3.
What are the key properties of [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine?
[1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine has a molecular weight of 257.45 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(1,4-thiazepan-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 61419010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).