N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide

C16H22N2O4S — CID 56801568

IUPACN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-3-5-14(6-4-12)11-15(19)17-13(2)16(20)18-7-9-23(21,22)10-8-18/h3-6,13H,7-11H2,1-2H3,(H,17,19)
InChIKeyKCUVDECGRNFBNF-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.30
Rot. Bonds4

About N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide (PubChem CID 56801568) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide
PubChem CID56801568
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C16H22N2O4S/c1-12-3-5-14(6-4-12)11-15(19)17-13(2)16(20)18-7-9-23(21,22)10-8-18/h3-6,13H,7-11H2,1-2H3,(H,17,19)
InChIKeyKCUVDECGRNFBNF-UHFFFAOYSA-N
XLogP0.30
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 9547915
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 23646520
Ac-Cys(1)-Ala-Phe-Ile-Met-(1)
CID 71716470
Ac-hPhe-Leu-Ala-LeuVSMe
CID 11556056
Ac-hPhe-Leu-Phe-LeuVSMe
CID 11693148
(2S)-N-[(1S)-1-carbamoyl-2-[4-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-thiazol-5-yl)phenyl]ethyl]-2-acetamido-3-phenylpropanamide
CID 11569279
N-[9-Benzyl-6-sec-butyl-12-methyl-3-(2-methylsulfanyl-ethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetraaza-cyclohexadec-15-yl]-acetamide
CID 44392554
Ac-D-Cys(1)-D-Ala-D-Phe-D-aIle-D-Met-(1)
CID 155517105
Ac-D-Cys(1)-D-Ala-D-Leu-D-Leu-D-Phe-(1)
CID 155562027
(S)-N-((S)-1-Benzyl-2-oxo-ethyl)-3-benzylsulfanyl-2-methanesulfonylamino-propionamide
CID 10788273
(2S)-N-[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 71562349
(2S)-3-methyl-N-[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]butanamide
CID 130425773

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide (CID 56801568) is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)NC(C)C(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide?
The InChIKey is KCUVDECGRNFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-3-5-14(6-4-12)11-15(19)17-13(2)16(20)18-7-9-23(21,22)10-8-18/h3-6,13H,7-11H2,1-2H3,(H,17,19).
What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide?
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide has a molecular weight of 338.43 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 56801568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).