4-(2-piperidin-4-ylethyl)-1,4-thiazepane

C12H24N2S — CID 61419539

IUPAC4-(2-piperidin-4-ylethyl)-1,4-thiazepane
SMILESC1CSCCN(CCC2CCNCC2)C1
InChIInChI=1S/C12H24N2S/c1-7-14(9-11-15-10-1)8-4-12-2-5-13-6-3-12/h12-13H,1-11H2
InChIKeyMXDAPWFDGOWRBZ-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.82
Rot. Bonds3

About 4-(2-piperidin-4-ylethyl)-1,4-thiazepane

4-(2-piperidin-4-ylethyl)-1,4-thiazepane (PubChem CID 61419539) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 4-(2-piperidin-4-ylethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-piperidin-4-ylethyl)-1,4-thiazepane
PubChem CID61419539
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name4-(2-piperidin-4-ylethyl)-1,4-thiazepane
SMILESC1CSCCN(CCC2CCNCC2)C1
InChIInChI=1S/C12H24N2S/c1-7-14(9-11-15-10-1)8-4-12-2-5-13-6-3-12/h12-13H,1-11H2
InChIKeyMXDAPWFDGOWRBZ-UHFFFAOYSA-N
XLogP1.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-4-ylethyl)-1,4-thiazepane?
The IUPAC name of 4-(2-piperidin-4-ylethyl)-1,4-thiazepane (CID 61419539) is 4-(2-piperidin-4-ylethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-piperidin-4-ylethyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-piperidin-4-ylethyl)-1,4-thiazepane is C1CSCCN(CCC2CCNCC2)C1.
What is the InChIKey of 4-(2-piperidin-4-ylethyl)-1,4-thiazepane?
The InChIKey is MXDAPWFDGOWRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-7-14(9-11-15-10-1)8-4-12-2-5-13-6-3-12/h12-13H,1-11H2.
What are the key properties of 4-(2-piperidin-4-ylethyl)-1,4-thiazepane?
4-(2-piperidin-4-ylethyl)-1,4-thiazepane has a molecular weight of 228.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-4-ylethyl)-1,4-thiazepane is sourced from PubChem (CID 61419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).