[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

C18H26N2O4S — CID 90651555

IUPAC[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(O)C1CCN(C(=O)c2cccc(N3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C18H26N2O4S/c1-18(2,22)15-6-7-20(13-15)17(21)14-4-3-5-16(12-14)19-8-10-25(23,24)11-9-19/h3-5,12,15,22H,6-11,13H2,1-2H3
InChIKeyLSJNLWXVJPZDPG-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.15
Rot. Bonds3

About [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 90651555) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID90651555
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(O)C1CCN(C(=O)c2cccc(N3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C18H26N2O4S/c1-18(2,22)15-6-7-20(13-15)17(21)14-4-3-5-16(12-14)19-8-10-25(23,24)11-9-19/h3-5,12,15,22H,6-11,13H2,1-2H3
InChIKeyLSJNLWXVJPZDPG-UHFFFAOYSA-N
XLogP1.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 99946884
2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
CID 175643836
(1,1-dioxo-1,3-thiazolidin-3-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 175337539
1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63031103
(4-ethylsulfonylpiperidin-1-yl)-(3-pyrrolidin-1-ylphenyl)methanone
CID 136553816
[4,4-dimethyl-2-(3-morpholin-4-ylphenyl)-2,3-dihydro-1H-quinolin-8-yl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 90185583
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964
[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560
4-[(3S)-1-(3-morpholin-4-ylbenzoyl)piperidin-3-yl]benzoic acid
CID 97187916
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (CID 90651555) is [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is CC(C)(O)C1CCN(C(=O)c2cccc(N3CCS(=O)(=O)CC3)c2)C1.
What is the InChIKey of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LSJNLWXVJPZDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-18(2,22)15-6-7-20(13-15)17(21)14-4-3-5-16(12-14)19-8-10-25(23,24)11-9-19/h3-5,12,15,22H,6-11,13H2,1-2H3.
What are the key properties of [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 366.48 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90651555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).