N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide

C14H21N3O3S — CID 102882753

IUPACN-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide
SMILESCC1CS(=O)(=O)CCN1CCC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3S/c1-11-10-21(19,20)9-8-17(11)7-6-14(18)16-13-4-2-12(15)3-5-13/h2-5,11H,6-10,15H2,1H3,(H,16,18)
InChIKeyILGWKRLMNCLLAT-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.72
Rot. Bonds4

About N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide

N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide (PubChem CID 102882753) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide
PubChem CID102882753
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide
SMILESCC1CS(=O)(=O)CCN1CCC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H21N3O3S/c1-11-10-21(19,20)9-8-17(11)7-6-14(18)16-13-4-2-12(15)3-5-13/h2-5,11H,6-10,15H2,1H3,(H,16,18)
InChIKeyILGWKRLMNCLLAT-UHFFFAOYSA-N
XLogP0.72
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide?
The IUPAC name of N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide (CID 102882753) is N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide.
What is the SMILES notation for N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide?
The canonical SMILES for N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide is CC1CS(=O)(=O)CCN1CCC(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide?
The InChIKey is ILGWKRLMNCLLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-10-21(19,20)9-8-17(11)7-6-14(18)16-13-4-2-12(15)3-5-13/h2-5,11H,6-10,15H2,1H3,(H,16,18).
What are the key properties of N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide?
N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide has a molecular weight of 311.41 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propanamide is sourced from PubChem (CID 102882753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).