(5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C16H25N3O4S — CID 122535399

IUPAC(5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCCCCOC[C@@]1(c2ccccc2OC)CS(=O)(=O)N(C)C(N)=N1
InChIInChI=1S/C16H25N3O4S/c1-4-5-10-23-11-16(13-8-6-7-9-14(13)22-3)12-24(20,21)19(2)15(17)18-16/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18)/t16-/m0/s1
InChIKeyLKTYOJKKTNZCTE-INIZCTEOSA-N
MW355.46 g/mol
LogP1.30
Rot. Bonds7

About (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 122535399) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID122535399
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name(5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCCCCOC[C@@]1(c2ccccc2OC)CS(=O)(=O)N(C)C(N)=N1
InChIInChI=1S/C16H25N3O4S/c1-4-5-10-23-11-16(13-8-6-7-9-14(13)22-3)12-24(20,21)19(2)15(17)18-16/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18)/t16-/m0/s1
InChIKeyLKTYOJKKTNZCTE-INIZCTEOSA-N
XLogP1.30
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 122535399) is (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CCCCOC[C@@]1(c2ccccc2OC)CS(=O)(=O)N(C)C(N)=N1.
What is the InChIKey of (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is LKTYOJKKTNZCTE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-4-5-10-23-11-16(13-8-6-7-9-14(13)22-3)12-24(20,21)19(2)15(17)18-16/h6-9H,4-5,10-12H2,1-3H3,(H2,17,18)/t16-/m0/s1.
What are the key properties of (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 355.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(butoxymethyl)-5-(2-methoxyphenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 122535399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).