3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid

C12H20N2O5S — CID 63044455

IUPAC3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H20N2O5S/c15-11(16)9-2-1-3-10(8-9)13-12(17)14-4-6-20(18,19)7-5-14/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyBJMCEVNICSZPMN-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.07
Rot. Bonds2

About 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid

3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63044455) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63044455
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)N2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C12H20N2O5S/c15-11(16)9-2-1-3-10(8-9)13-12(17)14-4-6-20(18,19)7-5-14/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyBJMCEVNICSZPMN-UHFFFAOYSA-N
XLogP0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thiomorpholine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 63041930
3-[(4-aminopiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 55147693
N-cyclopropyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 115608976
3-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 63042467
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
3-[(3-hydroxypiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 55147885
3-[(3-ethylpyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 113418310
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
3-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 114172541
cis-(1R,3S)-3-(piperazine-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106319369
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)piperidine-4-carboxylic acid
CID 122003861
N-(1,1-dioxothiolan-3-yl)pyrrolidine-1-carboxamide
CID 47127958

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 63044455) is 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NC(=O)N2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is BJMCEVNICSZPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11(16)9-2-1-3-10(8-9)13-12(17)14-4-6-20(18,19)7-5-14/h9-10H,1-8H2,(H,13,17)(H,15,16).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid?
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63044455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).