N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide

C16H19ClFN3O4S — CID 138996663

IUPACN-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
SMILESO=C(CN1CCS(=O)(=O)CC1)NC1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H19ClFN3O4S/c17-13-2-1-12(8-14(13)18)21-9-11(7-16(21)23)19-15(22)10-20-3-5-26(24,25)6-4-20/h1-2,8,11H,3-7,9-10H2,(H,19,22)
InChIKeyUONPQYADQWUBAT-UHFFFAOYSA-N
MW403.86 g/mol
LogP0.43
Rot. Bonds4

About N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide

N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide (PubChem CID 138996663) has the molecular formula C16H19ClFN3O4S and a molecular weight of 403.86 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
PubChem CID138996663
Molecular FormulaC16H19ClFN3O4S
Molecular Weight403.86 g/mol
Exact Mass403.08
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
SMILESO=C(CN1CCS(=O)(=O)CC1)NC1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H19ClFN3O4S/c17-13-2-1-12(8-14(13)18)21-9-11(7-16(21)23)19-15(22)10-20-3-5-26(24,25)6-4-20/h1-2,8,11H,3-7,9-10H2,(H,19,22)
InChIKeyUONPQYADQWUBAT-UHFFFAOYSA-N
XLogP0.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(fluoromethyl)benzamide
CID 167829897
N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-[2-(difluoromethoxy)phenyl]acetamide
CID 138996642
N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-ethylbenzamide
CID 166374685
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7564007
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7564006
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 97136714
2-(2,5-dioxoimidazolidin-1-yl)-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 97136715
3-chloro-N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 7563794
2-chloro-N-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7563337
1-(4-chloro-3-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671508
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-methylbutanamide
CID 7255518
(3S)-1-(4-chloro-3-fluorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 124591586

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide (CID 138996663) is N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide is O=C(CN1CCS(=O)(=O)CC1)NC1CC(=O)N(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
The InChIKey is UONPQYADQWUBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4S/c17-13-2-1-12(8-14(13)18)21-9-11(7-16(21)23)19-15(22)10-20-3-5-26(24,25)6-4-20/h1-2,8,11H,3-7,9-10H2,(H,19,22).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide?
N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide has a molecular weight of 403.86 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide is sourced from PubChem (CID 138996663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).