2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide

C23H21N3O4S — CID 30875148

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C23H21N3O4S/c27-21(24-18-8-1-5-16(13-18)14-25-12-4-11-22(25)28)15-26-19-9-2-6-17-7-3-10-20(23(17)19)31(26,29)30/h1-3,5-10,13H,4,11-12,14-15H2,(H,24,27)
InChIKeyWOABYWKOEIJARO-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.11
Rot. Bonds5

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide (PubChem CID 30875148) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
PubChem CID30875148
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C23H21N3O4S/c27-21(24-18-8-1-5-16(13-18)14-25-12-4-11-22(25)28)15-26-19-9-2-6-17-7-3-10-20(23(17)19)31(26,29)30/h1-3,5-10,13H,4,11-12,14-15H2,(H,24,27)
InChIKeyWOABYWKOEIJARO-UHFFFAOYSA-N
XLogP3.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide with MolForge

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Related Compounds

N-(3-cyclopentyloxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 30806938
N-(4-anilinophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 46554378
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 55911786
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4577385
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2689441
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(9H-fluoren-2-yl)acetamide
CID 26783710
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 34192060
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-pyrimidin-4-ylacetamide
CID 167915697
N-[1-(3-acetamidophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 55581776
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 1154525

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide (CID 30875148) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide?
The InChIKey is WOABYWKOEIJARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-21(24-18-8-1-5-16(13-18)14-25-12-4-11-22(25)28)15-26-19-9-2-6-17-7-3-10-20(23(17)19)31(26,29)30/h1-3,5-10,13H,4,11-12,14-15H2,(H,24,27).
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 30875148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).