2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid

C18H25N3O4S — CID 169420427

IUPAC2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
SMILESCc1nc(CCC(=O)NC[C@H]2[C@H]3CN(CC(=O)O)C[C@]34CC[C@H]2O4)cs1
InChIInChI=1S/C18H25N3O4S/c1-11-20-12(9-26-11)2-3-16(22)19-6-13-14-7-21(8-17(23)24)10-18(14)5-4-15(13)25-18/h9,13-15H,2-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,14+,15+,18+/m0/s1
InChIKeyASBUZZHZWISUKZ-LUXYFRNMSA-N
MW379.48 g/mol
LogP1.06
Rot. Bonds7

About 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid

2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid (PubChem CID 169420427) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
PubChem CID169420427
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
SMILESCc1nc(CCC(=O)NC[C@H]2[C@H]3CN(CC(=O)O)C[C@]34CC[C@H]2O4)cs1
InChIInChI=1S/C18H25N3O4S/c1-11-20-12(9-26-11)2-3-16(22)19-6-13-14-7-21(8-17(23)24)10-18(14)5-4-15(13)25-18/h9,13-15H,2-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,14+,15+,18+/m0/s1
InChIKeyASBUZZHZWISUKZ-LUXYFRNMSA-N
XLogP1.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid with MolForge

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Related Compounds

2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
2-[(1S,5S,6R,7R)-6-[[3-(3-fluorophenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid;formic acid
CID 155940485
N-[[(1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 154817901
N-[[(1S,5S,6R,7R)-3-(1H-imidazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 169415958
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
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
N-[[(1S,5S,6R,7R)-3-(2-hydroxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-phenylbutanamide
CID 154819241
acetic acid;3-cyclopentyl-N-[[(1S,5S,6R,7R)-3-[2-(ethylamino)-2-oxoethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 171321770
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
N-[[(1S,5S,6R,7R)-3-[(6-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
CID 155505884
3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155507751
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid (CID 169420427) is 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid is Cc1nc(CCC(=O)NC[C@H]2[C@H]3CN(CC(=O)O)C[C@]34CC[C@H]2O4)cs1.
What is the InChIKey of 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
The InChIKey is ASBUZZHZWISUKZ-LUXYFRNMSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-11-20-12(9-26-11)2-3-16(22)19-6-13-14-7-21(8-17(23)24)10-18(14)5-4-15(13)25-18/h9,13-15H,2-8,10H2,1H3,(H,19,22)(H,23,24)/t13-,14+,15+,18+/m0/s1.
What are the key properties of 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid?
2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R,7R)-6-[[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid is sourced from PubChem (CID 169420427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).