1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid

C14H26N2O4S — CID 102886193

IUPAC1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(N2CCS(=O)(=O)CC2C)C1
InChIInChI=1S/C14H26N2O4S/c1-3-15-14(13(17)18)6-4-5-12(9-14)16-7-8-21(19,20)10-11(16)2/h11-12,15H,3-10H2,1-2H3,(H,17,18)
InChIKeyHHDJRQHOUYXKJP-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.48
Rot. Bonds4

About 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid

1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 102886193) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
PubChem CID102886193
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(N2CCS(=O)(=O)CC2C)C1
InChIInChI=1S/C14H26N2O4S/c1-3-15-14(13(17)18)6-4-5-12(9-14)16-7-8-21(19,20)10-11(16)2/h11-12,15H,3-10H2,1-2H3,(H,17,18)
InChIKeyHHDJRQHOUYXKJP-UHFFFAOYSA-N
XLogP0.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid (CID 102886193) is 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(N2CCS(=O)(=O)CC2C)C1.
What is the InChIKey of 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is HHDJRQHOUYXKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-3-15-14(13(17)18)6-4-5-12(9-14)16-7-8-21(19,20)10-11(16)2/h11-12,15H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 102886193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).