2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid

C12H15N3O5S — CID 114325153

IUPAC2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H15N3O5S/c16-11(17)9-1-2-13-10(7-9)8-14-12(18)15-3-5-21(19,20)6-4-15/h1-2,7H,3-6,8H2,(H,14,18)(H,16,17)
InChIKeyNTGIERBCAMFCJR-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.28
Rot. Bonds3

About 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114325153) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID114325153
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNC(=O)N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H15N3O5S/c16-11(17)9-1-2-13-10(7-9)8-14-12(18)15-3-5-21(19,20)6-4-15/h1-2,7H,3-6,8H2,(H,14,18)(H,16,17)
InChIKeyNTGIERBCAMFCJR-UHFFFAOYSA-N
XLogP-0.28
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid (CID 114325153) is 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CNC(=O)N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is NTGIERBCAMFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c16-11(17)9-1-2-13-10(7-9)8-14-12(18)15-3-5-21(19,20)6-4-15/h1-2,7H,3-6,8H2,(H,14,18)(H,16,17).
What are the key properties of 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).