2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

C16H17N3O3S — CID 75494030

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncsc1CNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H17N3O3S/c1-8-11(23-7-18-8)5-17-12(20)6-19-15(21)13-9-2-3-10(4-9)14(13)16(19)22/h2-3,7,9-10,13-14H,4-6H2,1H3,(H,17,20)
InChIKeyZSBLVKBXTPBGQW-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.87
Rot. Bonds4

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide (PubChem CID 75494030) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
PubChem CID75494030
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
SMILESCc1ncsc1CNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C16H17N3O3S/c1-8-11(23-7-18-8)5-17-12(20)6-19-15(21)13-9-2-3-10(4-9)14(13)16(19)22/h2-3,7,9-10,13-14H,4-6H2,1H3,(H,17,20)
InChIKeyZSBLVKBXTPBGQW-UHFFFAOYSA-N
XLogP0.87
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide
CID 98144418
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-trimethylsilylethyl)acetamide
CID 102562408
2-(3-amino-1,2,4-triazol-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63280307
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412
2-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63681267
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-methoxyethyl)acetamide
CID 47097554
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoic acid
CID 63280743
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 98182224
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-phenoxyethyl)acetamide
CID 51146551

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide (CID 75494030) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide is Cc1ncsc1CNC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide?
The InChIKey is ZSBLVKBXTPBGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-8-11(23-7-18-8)5-17-12(20)6-19-15(21)13-9-2-3-10(4-9)14(13)16(19)22/h2-3,7,9-10,13-14H,4-6H2,1H3,(H,17,20).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide has a molecular weight of 331.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 75494030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).