1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C16H24N2O3S — CID 71857517

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCc1cc(C(=O)CN2CCS(=O)(=O)CC2C)c(C)n1C1CC1
InChIInChI=1S/C16H24N2O3S/c1-11-8-15(13(3)18(11)14-4-5-14)16(19)9-17-6-7-22(20,21)10-12(17)2/h8,12,14H,4-7,9-10H2,1-3H3
InChIKeyQYPACTGOLFAXDX-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.74
Rot. Bonds4

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 71857517) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID71857517
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCc1cc(C(=O)CN2CCS(=O)(=O)CC2C)c(C)n1C1CC1
InChIInChI=1S/C16H24N2O3S/c1-11-8-15(13(3)18(11)14-4-5-14)16(19)9-17-6-7-22(20,21)10-12(17)2/h8,12,14H,4-7,9-10H2,1-3H3
InChIKeyQYPACTGOLFAXDX-UHFFFAOYSA-N
XLogP1.74
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 9444167
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(2-methylphenyl)ethanone
CID 102884755
1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884766
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 18093885
2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43615551
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 110654615
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595212
1-[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 78857290
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 110655106
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 71857517) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is Cc1cc(C(=O)CN2CCS(=O)(=O)CC2C)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is QYPACTGOLFAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-11-8-15(13(3)18(11)14-4-5-14)16(19)9-17-6-7-22(20,21)10-12(17)2/h8,12,14H,4-7,9-10H2,1-3H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 324.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 71857517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).