3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

C20H29N3O4S — CID 169418417

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)CCc3c(C)noc3C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H29N3O4S/c1-12-14(13(2)27-22-12)4-5-18(24)21-8-15-16-9-23(19(25)10-28-3)11-20(16)7-6-17(15)26-20/h15-17H,4-11H2,1-3H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyPZQYHSMLVWBXCF-TVKQPGBESA-N
MW407.54 g/mol
LogP1.71
Rot. Bonds7

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 169418417) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
PubChem CID169418417
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCSCC(=O)N1C[C@@H]2[C@H](CNC(=O)CCc3c(C)noc3C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H29N3O4S/c1-12-14(13(2)27-22-12)4-5-18(24)21-8-15-16-9-23(19(25)10-28-3)11-20(16)7-6-17(15)26-20/h15-17H,4-11H2,1-3H3,(H,21,24)/t15-,16+,17+,20+/m0/s1
InChIKeyPZQYHSMLVWBXCF-TVKQPGBESA-N
XLogP1.71
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 169418417) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CSCC(=O)N1C[C@@H]2[C@H](CNC(=O)CCc3c(C)noc3C)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The InChIKey is PZQYHSMLVWBXCF-TVKQPGBESA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-12-14(13(2)27-22-12)4-5-18(24)21-8-15-16-9-23(19(25)10-28-3)11-20(16)7-6-17(15)26-20/h15-17H,4-11H2,1-3H3,(H,21,24)/t15-,16+,17+,20+/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 407.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(1S,5S,6R,7R)-3-(2-methylsulfanylacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 169418417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).