N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide

C14H19N3O3S — CID 93487521

IUPACN-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide
SMILESCOCCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3
InChIInChI=1S/C14H19N3O3S/c1-20-6-5-15-12(18)7-9-8-21-14-16-11-4-2-3-10(11)13(19)17(9)14/h9H,2-8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyXMEKNGGAXZTXFX-VIFPVBQESA-N
MW309.39 g/mol
LogP0.53
Rot. Bonds5

About N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide

N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide (PubChem CID 93487521) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide
PubChem CID93487521
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide
SMILESCOCCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3
InChIInChI=1S/C14H19N3O3S/c1-20-6-5-15-12(18)7-9-8-21-14-16-11-4-2-3-10(11)13(19)17(9)14/h9H,2-8H2,1H3,(H,15,18)/t9-/m0/s1
InChIKeyXMEKNGGAXZTXFX-VIFPVBQESA-N
XLogP0.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide with MolForge

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Related Compounds

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 121122730
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(5-oxo-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 121122828
4-[3-[[2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetyl]amino]prop-1-ynyl]benzamide
CID 90549708
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 122262444
2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 97107351
2-[4-[[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]amino]but-2-ynoxy]benzamide
CID 97107591
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyethyl)acetamide
CID 16860449
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl)acetamide
CID 121123651
ethyl 1-[2-[(12R)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetyl]piperidine-4-carboxylate
CID 27646252
2-(6,7-dimethyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-(3-ethoxypropyl)acetamide
CID 16869006
12-[2-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90559491
(12R)-12-[2-[(3S)-3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 99873275

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide (CID 93487521) is N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide is COCCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3.
What is the InChIKey of N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide?
The InChIKey is XMEKNGGAXZTXFX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-20-6-5-15-12(18)7-9-8-21-14-16-11-4-2-3-10(11)13(19)17(9)14/h9H,2-8H2,1H3,(H,15,18)/t9-/m0/s1.
What are the key properties of N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide?
N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide has a molecular weight of 309.39 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(12S)-2-oxo-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-12-yl]acetamide is sourced from PubChem (CID 93487521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).