(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one

C31H34N2O5S — CID 59026509

IUPAC(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(/C=C/C(=O)N2[C@@H]3CC4CC[C@]3(CS2(=O)=O)C4(C)C)c1
InChIInChI=1S/C31H34N2O5S/c1-21-26(32-29(38-21)23-9-5-4-6-10-23)15-17-37-25-11-7-8-22(18-25)12-13-28(34)33-27-19-24-14-16-31(27,30(24,2)3)20-39(33,35)36/h4-13,18,24,27H,14-17,19-20H2,1-3H3/b13-12+/t24?,27-,31-/m1/s1
InChIKeyLDAOCTUAZZGLFK-PYYVYLTJSA-N
MW546.69 g/mol
LogP5.65
Rot. Bonds7

About (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one

(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 59026509) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one
PubChem CID59026509
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Name(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one
SMILESCc1oc(-c2ccccc2)nc1CCOc1cccc(/C=C/C(=O)N2[C@@H]3CC4CC[C@]3(CS2(=O)=O)C4(C)C)c1
InChIInChI=1S/C31H34N2O5S/c1-21-26(32-29(38-21)23-9-5-4-6-10-23)15-17-37-25-11-7-8-22(18-25)12-13-28(34)33-27-19-24-14-16-31(27,30(24,2)3)20-39(33,35)36/h4-13,18,24,27H,14-17,19-20H2,1-3H3/b13-12+/t24?,27-,31-/m1/s1
InChIKeyLDAOCTUAZZGLFK-PYYVYLTJSA-N
XLogP5.65
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

[(3R,4S)-1-benzyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidin-3-yl]-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 58977597
phenyl (3R,4S)-3-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58977265
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
5-methyl-2-phenyl-4-[2-[3-[(3R)-pyrrolidin-3-yl]phenoxy]ethyl]-1,3-oxazole
CID 142849494
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 138113678
3-(ethoxyamino)-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]but-3-enoic acid
CID 90834060
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]cyclobutanecarboxamide
CID 141066815
2-cyclopropyl-N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]acetamide
CID 173167337
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one (CID 59026509) is (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one is Cc1oc(-c2ccccc2)nc1CCOc1cccc(/C=C/C(=O)N2[C@@H]3CC4CC[C@]3(CS2(=O)=O)C4(C)C)c1.
What is the InChIKey of (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is LDAOCTUAZZGLFK-PYYVYLTJSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-21-26(32-29(38-21)23-9-5-4-6-10-23)15-17-37-25-11-7-8-22(18-25)12-13-28(34)33-27-19-24-14-16-31(27,30(24,2)3)20-39(33,35)36/h4-13,18,24,27H,14-17,19-20H2,1-3H3/b13-12+/t24?,27-,31-/m1/s1.
What are the key properties of (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one?
(E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 546.69 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59026509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).