1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C20H27N3O5S — CID 56533167

IUPAC1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NC(C)C(=O)N3CCS(=O)(=O)CC3)CC2=O)c1C
InChIInChI=1S/C20H27N3O5S/c1-13-5-4-6-17(14(13)2)23-12-16(11-18(23)24)19(25)21-15(3)20(26)22-7-9-29(27,28)10-8-22/h4-6,15-16H,7-12H2,1-3H3,(H,21,25)
InChIKeyAJSQKSWXBNITCY-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.42
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 56533167) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID56533167
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cccc(N2CC(C(=O)NC(C)C(=O)N3CCS(=O)(=O)CC3)CC2=O)c1C
InChIInChI=1S/C20H27N3O5S/c1-13-5-4-6-17(14(13)2)23-12-16(11-18(23)24)19(25)21-15(3)20(26)22-7-9-29(27,28)10-8-22/h4-6,15-16H,7-12H2,1-3H3,(H,21,25)
InChIKeyAJSQKSWXBNITCY-UHFFFAOYSA-N
XLogP0.42
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 56544904
(2S)-2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119238624
(3R)-3-[[(3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 97324448
(3S)-1-(2,3-dimethylphenyl)-5-oxo-N-[(2R)-4-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 35509762
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 56544808
1-(2,3-dimethylphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 42997194
(3S)-1-(2,3-dimethylphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 26882760
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(4S)-1-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 29262484
N-(3-aminobutyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119498292
1-(2,3-dimethylphenyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 136521459
(3R)-N-[(2R)-butan-2-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9350964

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 56533167) is 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide is Cc1cccc(N2CC(C(=O)NC(C)C(=O)N3CCS(=O)(=O)CC3)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AJSQKSWXBNITCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-13-5-4-6-17(14(13)2)23-12-16(11-18(23)24)19(25)21-15(3)20(26)22-7-9-29(27,28)10-8-22/h4-6,15-16H,7-12H2,1-3H3,(H,21,25).
What are the key properties of 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56533167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).