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-(2-oxopyrrolidin-1-yl)propyl]acetamide

C19H21N3O4S — CID 2457350

IUPAC2-(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-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCCN1CCCC1=O
InChIInChI=1S/C19H21N3O4S/c23-17(20-10-4-12-21-11-3-9-18(21)24)13-22-15-7-1-5-14-6-2-8-16(19(14)15)27(22,25)26/h1-2,5-8H,3-4,9-13H2,(H,20,23)
InChIKeyZZXHKHHFRWULSI-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.48
Rot. Bonds6

About 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-(2-oxopyrrolidin-1-yl)propyl]acetamide

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-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 2457350) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 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-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(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-(2-oxopyrrolidin-1-yl)propyl]acetamide
PubChem CID2457350
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2-(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-(2-oxopyrrolidin-1-yl)propyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCCN1CCCC1=O
InChIInChI=1S/C19H21N3O4S/c23-17(20-10-4-12-21-11-3-9-18(21)24)13-22-15-7-1-5-14-6-2-8-16(19(14)15)27(22,25)26/h1-2,5-8H,3-4,9-13H2,(H,20,23)
InChIKeyZZXHKHHFRWULSI-UHFFFAOYSA-N
XLogP1.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 2099879
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-methylphenyl)acetamide
CID 2347280
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-prop-2-enylacetamide
CID 2435704
N-cyclohexyl-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 2444564
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-phenylacetamide
CID 2446015
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-fluorophenyl)methyl]acetamide
CID 2462906
N-carbamoyl-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 2551104
2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-methylpropanamide
CID 2969207
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CID 707260
7-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-hydroxyheptanamide
CID 9841246

Frequently Asked Questions

What is the IUPAC name of 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-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The IUPAC name of 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-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 2457350) is 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-(2-oxopyrrolidin-1-yl)propyl]acetamide.
What is the SMILES notation for 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-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The canonical SMILES for 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-(2-oxopyrrolidin-1-yl)propyl]acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCCCN1CCCC1=O.
What is the InChIKey of 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-(2-oxopyrrolidin-1-yl)propyl]acetamide?
The InChIKey is ZZXHKHHFRWULSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-17(20-10-4-12-21-11-3-9-18(21)24)13-22-15-7-1-5-14-6-2-8-16(19(14)15)27(22,25)26/h1-2,5-8H,3-4,9-13H2,(H,20,23).
What are the key properties of 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-(2-oxopyrrolidin-1-yl)propyl]acetamide?
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-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 2457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).