1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid

C12H22N2O3S — CID 79641414

IUPAC1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(N2CCS(=O)CC2)C1
InChIInChI=1S/C12H22N2O3S/c1-13-12(11(15)16)4-2-3-10(9-12)14-5-7-18(17)8-6-14/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyAPARZBONDJVRQN-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.04
Rot. Bonds3

About 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid

1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 79641414) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
PubChem CID79641414
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(N2CCS(=O)CC2)C1
InChIInChI=1S/C12H22N2O3S/c1-13-12(11(15)16)4-2-3-10(9-12)14-5-7-18(17)8-6-14/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyAPARZBONDJVRQN-UHFFFAOYSA-N
XLogP0.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-oxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79642295
1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79636971
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 113336096
3-(4-cyclopropylpiperazin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79651754
3-(4-cyclopropylpiperazin-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79641560
3-(4-ethylpiperazin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649771
1-(methylamino)-3-(4-propylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 79650086
3-(4-tert-butylpiperidin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79651757
3-[4-(dimethylamino)piperidin-1-yl]-1-(methylamino)cyclohexane-1-carboxamide
CID 79636383
1-(methylamino)-3-[4-(2-methylpropyl)piperazin-1-yl]cyclopentane-1-carboxylic acid
CID 79651121
1-(methylamino)-3-(3-methylpyrrolidin-1-yl)cyclopentane-1-carboxylic acid
CID 79654844
ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid (CID 79641414) is 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(N2CCS(=O)CC2)C1.
What is the InChIKey of 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is APARZBONDJVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-13-12(11(15)16)4-2-3-10(9-12)14-5-7-18(17)8-6-14/h10,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid?
1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 274.39 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79641414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).