2-piperazin-1-yl-1,4-thiazepane

C9H19N3S — CID 19969534

IUPAC2-piperazin-1-yl-1,4-thiazepane
SMILESC1CNCC(N2CCNCC2)SC1
InChIInChI=1S/C9H19N3S/c1-2-11-8-9(13-7-1)12-5-3-10-4-6-12/h9-11H,1-8H2
InChIKeyZUYHXKIBJQYSPC-UHFFFAOYSA-N
MW201.34 g/mol
LogP-0.06
Rot. Bonds1

About 2-piperazin-1-yl-1,4-thiazepane

2-piperazin-1-yl-1,4-thiazepane (PubChem CID 19969534) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-piperazin-1-yl-1,4-thiazepane.

Molecular Properties

Compound Name2-piperazin-1-yl-1,4-thiazepane
PubChem CID19969534
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name2-piperazin-1-yl-1,4-thiazepane
SMILESC1CNCC(N2CCNCC2)SC1
InChIInChI=1S/C9H19N3S/c1-2-11-8-9(13-7-1)12-5-3-10-4-6-12/h9-11H,1-8H2
InChIKeyZUYHXKIBJQYSPC-UHFFFAOYSA-N
XLogP-0.06
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Piperidin-1-ylmethyl)-1,4-thiazepane
CID 71300289
N,N-dimethyl-1-thiomorpholin-3-ylethanamine
CID 23090382
1-(Thiolan-2-yl)piperazine
CID 57032040
1-(3-(Methylthio)propyl)piperazine
CID 61057069
2-(1,4-Thiazepan-4-yl)ethan-1-amine
CID 61418622
4-Piperidin-3-yl-1,4-thiazepane
CID 61684982
1-(1,4-Dithian-2-yl)-1,4-diazepane
CID 66868434
(4S,10aS)-3,4,5,7,8,9,10,10a-octahydro-2H-pyrido[2,1-b][1,3]thiazepin-4-amine
CID 68292608
3,3-Dimethyl-1-(1-propan-2-ylsulfanylpropyl)piperazine
CID 68344031
2-(1,4-Diazepan-1-yl)thiomorpholine
CID 141236681
4-(1,4-Diazepan-1-yl)thiomorpholine
CID 141521503
1,4-Diazepane;thiomorpholine
CID 144393398

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-1,4-thiazepane?
The IUPAC name of 2-piperazin-1-yl-1,4-thiazepane (CID 19969534) is 2-piperazin-1-yl-1,4-thiazepane.
What is the SMILES notation for 2-piperazin-1-yl-1,4-thiazepane?
The canonical SMILES for 2-piperazin-1-yl-1,4-thiazepane is C1CNCC(N2CCNCC2)SC1.
What is the InChIKey of 2-piperazin-1-yl-1,4-thiazepane?
The InChIKey is ZUYHXKIBJQYSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-2-11-8-9(13-7-1)12-5-3-10-4-6-12/h9-11H,1-8H2.
What are the key properties of 2-piperazin-1-yl-1,4-thiazepane?
2-piperazin-1-yl-1,4-thiazepane has a molecular weight of 201.34 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-1,4-thiazepane is sourced from PubChem (CID 19969534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).