(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C18H15N3O3S — CID 41008462

IUPAC(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C18H15N3O3S/c22-15(20-17-19-8-9-25-17)13-12-6-7-18(24-12)10-21(16(23)14(13)18)11-4-2-1-3-5-11/h1-9,12-14H,10H2,(H,19,20,22)/t12-,13-,14+,18-/m0/s1
InChIKeyVZPFGJLFJNPDHJ-FLTUCWPJSA-N
MW353.40 g/mol
LogP2.07
Rot. Bonds3

About (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 41008462) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID41008462
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C18H15N3O3S/c22-15(20-17-19-8-9-25-17)13-12-6-7-18(24-12)10-21(16(23)14(13)18)11-4-2-1-3-5-11/h1-9,12-14H,10H2,(H,19,20,22)/t12-,13-,14+,18-/m0/s1
InChIKeyVZPFGJLFJNPDHJ-FLTUCWPJSA-N
XLogP2.07
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 53352089
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504479
(1R,5R,6R,7S)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41010290
(1R)-3-(furan-2-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521278
(1R,5S,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129382494
(1R)-N-(3,4-dimethoxyphenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176521291
(1R,5S,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99641584
ethyl 3-[[(1S,5S,6R,7R)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]amino]benzoate
CID 41008962
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527446
(1R,5R,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906444
(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885307

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 41008462) is (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1nccs1)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is VZPFGJLFJNPDHJ-FLTUCWPJSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-15(20-17-19-8-9-25-17)13-12-6-7-18(24-12)10-21(16(23)14(13)18)11-4-2-1-3-5-11/h1-9,12-14H,10H2,(H,19,20,22)/t12-,13-,14+,18-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-4-oxo-3-phenyl-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 41008462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).