N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C13H17N3O4S — CID 22515306

IUPACN-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCCC(C)NC(=O)C1=CC(c2ccco2)=NS(=O)(=O)N1C
InChIInChI=1S/C13H17N3O4S/c1-4-9(2)14-13(17)11-8-10(12-6-5-7-20-12)15-21(18,19)16(11)3/h5-9H,4H2,1-3H3,(H,14,17)
InChIKeyHFNXOKFPWZQWSC-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.06
Rot. Bonds4

About N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 22515306) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID22515306
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCCC(C)NC(=O)C1=CC(c2ccco2)=NS(=O)(=O)N1C
InChIInChI=1S/C13H17N3O4S/c1-4-9(2)14-13(17)11-8-10(12-6-5-7-20-12)15-21(18,19)16(11)3/h5-9H,4H2,1-3H3,(H,14,17)
InChIKeyHFNXOKFPWZQWSC-UHFFFAOYSA-N
XLogP1.06
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 22515306) is N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is CCC(C)NC(=O)C1=CC(c2ccco2)=NS(=O)(=O)N1C.
What is the InChIKey of N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is HFNXOKFPWZQWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-4-9(2)14-13(17)11-8-10(12-6-5-7-20-12)15-21(18,19)16(11)3/h5-9H,4H2,1-3H3,(H,14,17).
What are the key properties of N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(furan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 22515306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).