formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide

C22H30N4O4S — CID 155939331

IUPACformic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCc1ccnn1CCN1C[C@@H]2[C@H](CNC(=O)Cc3ccsc3)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C21H28N4O2S.CH2O2/c1-15-3-6-23-25(15)8-7-24-12-18-17(19-2-5-21(18,14-24)27-19)11-22-20(26)10-16-4-9-28-13-16;2-1-3/h3-4,6,9,13,17-19H,2,5,7-8,10-12,14H2,1H3,(H,22,26);1H,(H,2,3)/t17-,18+,19+,21+;/m0./s1
InChIKeyVEVBGENLFKDZMC-BCFJUJROSA-N
MW446.57 g/mol
LogP1.79
Rot. Bonds7

About formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide

formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide (PubChem CID 155939331) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
PubChem CID155939331
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Nameformic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
SMILESCc1ccnn1CCN1C[C@@H]2[C@H](CNC(=O)Cc3ccsc3)[C@H]3CC[C@]2(C1)O3.O=CO
InChIInChI=1S/C21H28N4O2S.CH2O2/c1-15-3-6-23-25(15)8-7-24-12-18-17(19-2-5-21(18,14-24)27-19)11-22-20(26)10-16-4-9-28-13-16;2-1-3/h3-4,6,9,13,17-19H,2,5,7-8,10-12,14H2,1H3,(H,22,26);1H,(H,2,3)/t17-,18+,19+,21+;/m0./s1
InChIKeyVEVBGENLFKDZMC-BCFJUJROSA-N
XLogP1.79
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
The IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide (CID 155939331) is formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide is Cc1ccnn1CCN1C[C@@H]2[C@H](CNC(=O)Cc3ccsc3)[C@H]3CC[C@]2(C1)O3.O=CO.
What is the InChIKey of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
The InChIKey is VEVBGENLFKDZMC-BCFJUJROSA-N. The full InChI is InChI=1S/C21H28N4O2S.CH2O2/c1-15-3-6-23-25(15)8-7-24-12-18-17(19-2-5-21(18,14-24)27-19)11-22-20(26)10-16-4-9-28-13-16;2-1-3/h3-4,6,9,13,17-19H,2,5,7-8,10-12,14H2,1H3,(H,22,26);1H,(H,2,3)/t17-,18+,19+,21+;/m0./s1.
What are the key properties of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide?
formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide has a molecular weight of 446.57 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methylpyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 155939331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).