4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide

C20H40N6O2S — CID 141436776

IUPAC4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2(N3CCCCCC3)CNCCCN2N2CCCCCN2)CC1
InChIInChI=1S/C20H40N6O2S/c27-29(28)17-15-24(16-18-29)20(23-11-5-1-2-6-12-23)19-21-9-8-13-25(20)26-14-7-3-4-10-22-26/h21-22H,1-19H2
InChIKeyGMGUCLPKWZZXSG-UHFFFAOYSA-N
MW428.65 g/mol
LogP0.45
Rot. Bonds3

About 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide

4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 141436776) has the molecular formula C20H40N6O2S and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID141436776
Molecular FormulaC20H40N6O2S
Molecular Weight428.65 g/mol
Exact Mass428.29
IUPAC Name4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2(N3CCCCCC3)CNCCCN2N2CCCCCN2)CC1
InChIInChI=1S/C20H40N6O2S/c27-29(28)17-15-24(16-18-29)20(23-11-5-1-2-6-12-23)19-21-9-8-13-25(20)26-14-7-3-4-10-22-26/h21-22H,1-19H2
InChIKeyGMGUCLPKWZZXSG-UHFFFAOYSA-N
XLogP0.45
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.65
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide (CID 141436776) is 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(C2(N3CCCCCC3)CNCCCN2N2CCCCCN2)CC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is GMGUCLPKWZZXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N6O2S/c27-29(28)17-15-24(16-18-29)20(23-11-5-1-2-6-12-23)19-21-9-8-13-25(20)26-14-7-3-4-10-22-26/h21-22H,1-19H2.
What are the key properties of 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 428.65 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-1-(diazepan-1-yl)-1,4-diazepan-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 141436776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).