2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid

C20H25N5O5S — CID 171712738

IUPAC2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
SMILESCC(=O)NCC(=O)NC[C@H]1[C@H]2CN(c3ncnc4sccc34)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H23N5O3S.CH2O2/c1-11(25)20-7-16(26)21-6-13-14-8-24(9-19(14)4-2-15(13)27-19)17-12-3-5-28-18(12)23-10-22-17;2-1-3/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,20,25)(H,21,26);1H,(H,2,3)/t13-,14+,15+,19+;/m0./s1
InChIKeyBHHNBXMOHYKPID-IGWGHKSISA-N
MW447.52 g/mol
LogP0.63
Rot. Bonds5

About 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid

2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid (PubChem CID 171712738) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid.

Molecular Properties

Compound Name2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
PubChem CID171712738
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
SMILESCC(=O)NCC(=O)NC[C@H]1[C@H]2CN(c3ncnc4sccc34)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H23N5O3S.CH2O2/c1-11(25)20-7-16(26)21-6-13-14-8-24(9-19(14)4-2-15(13)27-19)17-12-3-5-28-18(12)23-10-22-17;2-1-3/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,20,25)(H,21,26);1H,(H,2,3)/t13-,14+,15+,19+;/m0./s1
InChIKeyBHHNBXMOHYKPID-IGWGHKSISA-N
XLogP0.63
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid with MolForge

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Related Compounds

4-fluoro-N-[[(1S,5S,6R,7R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide;formic acid
CID 171710870
N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
CID 155498118
N-[[(1S,5S,6R,7R)-3-(3,6-dimethylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155491463
N-[[(1S,5S,6R,7R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155493206
formic acid;N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-thiophen-3-ylacetamide
CID 155939266
N-[[(1S,5S,6R,7R)-3-(3-chloro-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
CID 155498876
formic acid;2-methoxy-N-[[(1S,5S,6R,7R)-3-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 155940902
(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
CID 154819502
formic acid;4-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155939571
2-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155912231
2-phenoxy-N-[[(1S,5S,6R,7R)-3-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 155502672
4-[(1S,5S,6R,7R)-6-[(hexanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]pyridine-2-carboxylic acid
CID 155507548

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
The IUPAC name of 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid (CID 171712738) is 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid.
What is the SMILES notation for 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
The canonical SMILES for 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid is CC(=O)NCC(=O)NC[C@H]1[C@H]2CN(c3ncnc4sccc34)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
The InChIKey is BHHNBXMOHYKPID-IGWGHKSISA-N. The full InChI is InChI=1S/C19H23N5O3S.CH2O2/c1-11(25)20-7-16(26)21-6-13-14-8-24(9-19(14)4-2-15(13)27-19)17-12-3-5-28-18(12)23-10-22-17;2-1-3/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,20,25)(H,21,26);1H,(H,2,3)/t13-,14+,15+,19+;/m0./s1.
What are the key properties of 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid has a molecular weight of 447.52 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[(1S,5S,6R,7R)-3-thieno[2,3-d]pyrimidin-4-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid is sourced from PubChem (CID 171712738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).