1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid

C12H20N2O5S — CID 64561943

IUPAC1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O5S/c15-11(16)10-4-2-1-3-5-14(10)12(17)13-6-8-20(18,19)9-7-13/h10H,1-9H2,(H,15,16)
InChIKeyVJMBPYWPJWAGCS-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.17
Rot. Bonds1

About 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid

1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid (PubChem CID 64561943) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
PubChem CID64561943
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O5S/c15-11(16)10-4-2-1-3-5-14(10)12(17)13-6-8-20(18,19)9-7-13/h10H,1-9H2,(H,15,16)
InChIKeyVJMBPYWPJWAGCS-UHFFFAOYSA-N
XLogP0.17
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(3,4-dihydroxypyrrolidine-1-carbonyl)azepane-2-carboxylic acid
CID 106670554
(2S)-1-(thiomorpholine-4-carbonyl)piperidine-2-carboxylic acid
CID 68756695
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]azepane-2-carboxylic acid
CID 64562334
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)azepane-2-carboxylic acid
CID 115560799
1-(4-propan-2-ylpiperazine-1-carbonyl)azepane-2-carboxylic acid
CID 64562136
1-(1,4-oxazepane-4-carbonyl)piperidine-2-carboxylic acid
CID 62966759
1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
CID 64564479
1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61405416
1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61187506
1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355636

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid (CID 64561943) is 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid?
The InChIKey is VJMBPYWPJWAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11(16)10-4-2-1-3-5-14(10)12(17)13-6-8-20(18,19)9-7-13/h10H,1-9H2,(H,15,16).
What are the key properties of 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid?
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64561943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).