(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide

C15H23N3O3S — CID 119863677

IUPAC(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H23N3O3S/c1-11(2)14(16)15(19)17-12-4-3-5-13(10-12)18-6-8-22(20,21)9-7-18/h3-5,10-11,14H,6-9,16H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyVSVRHVXXRQHKMG-AWEZNQCLSA-N
MW325.43 g/mol
LogP0.84
Rot. Bonds4

About (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide (PubChem CID 119863677) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide
PubChem CID119863677
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H23N3O3S/c1-11(2)14(16)15(19)17-12-4-3-5-13(10-12)18-6-8-22(20,21)9-7-18/h3-5,10-11,14H,6-9,16H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyVSVRHVXXRQHKMG-AWEZNQCLSA-N
XLogP0.84
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119863681
2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
CID 119863655
3-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
CID 119953398
(2R)-2-amino-N-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]propanamide
CID 120873876
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
N-(3-aminophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 43581148
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
1-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119863690
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline
CID 86795940
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
2-amino-N-(3-imidazol-1-ylphenyl)-3-methylbutanamide
CID 43701216
(2R)-2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 119289907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide (CID 119863677) is (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide?
The InChIKey is VSVRHVXXRQHKMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-11(2)14(16)15(19)17-12-4-3-5-13(10-12)18-6-8-22(20,21)9-7-18/h3-5,10-11,14H,6-9,16H2,1-2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide has a molecular weight of 325.43 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 119863677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).