N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

C20H27N3O5S — CID 56544808

IUPACN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1CC(=O)N(CCc2ccccc2)C1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H27N3O5S/c1-15(20(26)22-9-11-29(27,28)12-10-22)21-19(25)17-13-18(24)23(14-17)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,21,25)
InChIKeyAGBQMWRMAPRLMZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP-0.16
Rot. Bonds6

About N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide

N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 56544808) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID56544808
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1CC(=O)N(CCc2ccccc2)C1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C20H27N3O5S/c1-15(20(26)22-9-11-29(27,28)12-10-22)21-19(25)17-13-18(24)23(14-17)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,21,25)
InChIKeyAGBQMWRMAPRLMZ-UHFFFAOYSA-N
XLogP-0.16
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 5-0.16
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
N-[1-(4-methylphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 55577189
(3R)-N-[(1R)-1-(2-fluorophenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 31401870
1-(2,3-dimethylphenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 56533167
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
(3R)-N-cyclopropyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51373179
N-(4-acetamidophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42997175
5-oxo-1-(2-phenylethyl)-N-(2-propan-2-ylpyrazol-3-yl)pyrrolidine-3-carboxamide
CID 51145908
N-(2-methylbutan-2-yl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 53497922
5-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51187065
5-oxo-1-(2-phenylethyl)-N-phenylmethoxypyrrolidine-3-carboxamide
CID 51151720
N-methyl-5-oxo-1-(2-phenylethyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 86920305

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 56544808) is N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is CC(NC(=O)C1CC(=O)N(CCc2ccccc2)C1)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is AGBQMWRMAPRLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-15(20(26)22-9-11-29(27,28)12-10-22)21-19(25)17-13-18(24)23(14-17)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,21,25).
What are the key properties of N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide?
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 56544808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).