N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

C17H27N3O3S — CID 36618826

IUPACN-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESCC(C)CCCCCCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C17H27N3O3S/c1-14(2)7-5-3-4-6-10-18-17(21)15-8-9-16-19-24(22,23)12-11-20(16)13-15/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,18,21)
InChIKeyNHMAOUADDKDITA-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.21
Rot. Bonds8

About N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (PubChem CID 36618826) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
PubChem CID36618826
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESCC(C)CCCCCCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C17H27N3O3S/c1-14(2)7-5-3-4-6-10-18-17(21)15-8-9-16-19-24(22,23)12-11-20(16)13-15/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,18,21)
InChIKeyNHMAOUADDKDITA-UHFFFAOYSA-N
XLogP2.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (CID 36618826) is N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is CC(C)CCCCCCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1.
What is the InChIKey of N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is NHMAOUADDKDITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14(2)7-5-3-4-6-10-18-17(21)15-8-9-16-19-24(22,23)12-11-20(16)13-15/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,18,21).
What are the key properties of N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyloctyl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 36618826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).