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

C20H31N3O5S — CID 155940902

IUPACformic 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
SMILESCOCC(=O)NC[C@H]1[C@H]2CN(Cc3nc(C(C)C)cs3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H29N3O3S.CH2O2/c1-12(2)15-10-26-18(21-15)8-22-7-14-13(6-20-17(23)9-24-3)16-4-5-19(14,11-22)25-16;2-1-3/h10,12-14,16H,4-9,11H2,1-3H3,(H,20,23);1H,(H,2,3)/t13-,14+,16+,19+;/m0./s1
InChIKeyCVMKBNHRXJHUHR-NEYLTVQJSA-N
MW425.55 g/mol
LogP1.71
Rot. Bonds7

About 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

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 (PubChem CID 155940902) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic 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
PubChem CID155940902
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameformic 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
SMILESCOCC(=O)NC[C@H]1[C@H]2CN(Cc3nc(C(C)C)cs3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C19H29N3O3S.CH2O2/c1-12(2)15-10-26-18(21-15)8-22-7-14-13(6-20-17(23)9-24-3)16-4-5-19(14,11-22)25-16;2-1-3/h10,12-14,16H,4-9,11H2,1-3H3,(H,20,23);1H,(H,2,3)/t13-,14+,16+,19+;/m0./s1
InChIKeyCVMKBNHRXJHUHR-NEYLTVQJSA-N
XLogP1.71
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)NC[C@H]1[C@H]2CN(Cc3nc(C(C)C)cs3)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of 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?
The InChIKey is CVMKBNHRXJHUHR-NEYLTVQJSA-N. The full InChI is InChI=1S/C19H29N3O3S.CH2O2/c1-12(2)15-10-26-18(21-15)8-22-7-14-13(6-20-17(23)9-24-3)16-4-5-19(14,11-22)25-16;2-1-3/h10,12-14,16H,4-9,11H2,1-3H3,(H,20,23);1H,(H,2,3)/t13-,14+,16+,19+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 425.55 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155940902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).