1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide

C23H50N4O2S — CID 158784340

IUPAC1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)N1CCCCCC1.CC(C)N1CCNCC1.CC(C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19N.C7H16N2.C7H15NO2S/c1-9(2)10-7-5-3-4-6-8-10;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8/h9H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyIRMGOXQCKWIISN-UHFFFAOYSA-N
MW446.75 g/mol
LogP2.70
Rot. Bonds3

About 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide

1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (PubChem CID 158784340) has the molecular formula C23H50N4O2S and a molecular weight of 446.75 g/mol. Its IUPAC name is 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
PubChem CID158784340
Molecular FormulaC23H50N4O2S
Molecular Weight446.75 g/mol
Exact Mass446.37
IUPAC Name1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)N1CCCCCC1.CC(C)N1CCNCC1.CC(C)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H19N.C7H16N2.C7H15NO2S/c1-9(2)10-7-5-3-4-6-8-10;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8/h9H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyIRMGOXQCKWIISN-UHFFFAOYSA-N
XLogP2.70
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (CID 158784340) is 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is CC(C)N1CCCCCC1.CC(C)N1CCNCC1.CC(C)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The InChIKey is IRMGOXQCKWIISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C7H16N2.C7H15NO2S/c1-9(2)10-7-5-3-4-6-8-10;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8/h9H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3.
What are the key properties of 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide has a molecular weight of 446.75 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylazepane;1-propan-2-ylpiperazine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 158784340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).