6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H25N3O4S — CID 110220601

IUPAC6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(=O)c1sc(C2CCN(C(=O)C3C4C=CC5(CN(C)C(=O)C35)O4)CC2)nc1C
InChIInChI=1S/C21H25N3O4S/c1-11-17(12(2)25)29-18(22-11)13-5-8-24(9-6-13)19(26)15-14-4-7-21(28-14)10-23(3)20(27)16(15)21/h4,7,13-16H,5-6,8-10H2,1-3H3
InChIKeyVYQZJEULYQNPNG-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.77
Rot. Bonds3

About 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 110220601) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID110220601
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(=O)c1sc(C2CCN(C(=O)C3C4C=CC5(CN(C)C(=O)C35)O4)CC2)nc1C
InChIInChI=1S/C21H25N3O4S/c1-11-17(12(2)25)29-18(22-11)13-5-8-24(9-6-13)19(26)15-14-4-7-21(28-14)10-23(3)20(27)16(15)21/h4,7,13-16H,5-6,8-10H2,1-3H3
InChIKeyVYQZJEULYQNPNG-UHFFFAOYSA-N
XLogP1.77
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Related Compounds

(1R,5S,6R,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124822212
(1S,5S,6R,7S)-3-methyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98066725
3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110242492
(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807074
(1R,5S,6R,7S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 118785436
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39403538
(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70767403
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
(1R,5R,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98210897
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930
(1S,5S,6R,7R)-3-ethyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95849237
ethyl 4-[(1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 154808219

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 110220601) is 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(=O)c1sc(C2CCN(C(=O)C3C4C=CC5(CN(C)C(=O)C35)O4)CC2)nc1C.
What is the InChIKey of 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is VYQZJEULYQNPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-11-17(12(2)25)29-18(22-11)13-5-8-24(9-6-13)19(26)15-14-4-7-21(28-14)10-23(3)20(27)16(15)21/h4,7,13-16H,5-6,8-10H2,1-3H3.
What are the key properties of 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 415.52 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 110220601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).