(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C22H19N3O3S — CID 98140225

IUPAC(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@H](c3ccccc3O1)[C@H](C(=O)Nc1nc(-c3ccccc3)cs1)C(=O)N2
InChIInChI=1S/C22H19N3O3S/c1-22-11-15(14-9-5-6-10-17(14)28-22)18(20(27)25-22)19(26)24-21-23-16(12-29-21)13-7-3-2-4-8-13/h2-10,12,15,18H,11H2,1H3,(H,25,27)(H,23,24,26)/t15-,18-,22+/m1/s1
InChIKeyRQSZGUHDSLUUPR-LDJQZATESA-N
MW405.48 g/mol
LogP3.78
Rot. Bonds3

About (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 98140225) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID98140225
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@H](c3ccccc3O1)[C@H](C(=O)Nc1nc(-c3ccccc3)cs1)C(=O)N2
InChIInChI=1S/C22H19N3O3S/c1-22-11-15(14-9-5-6-10-17(14)28-22)18(20(27)25-22)19(26)24-21-23-16(12-29-21)13-7-3-2-4-8-13/h2-10,12,15,18H,11H2,1H3,(H,25,27)(H,23,24,26)/t15-,18-,22+/m1/s1
InChIKeyRQSZGUHDSLUUPR-LDJQZATESA-N
XLogP3.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,9R,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140224
2-[(3R)-5,5-dimethyl-2-oxooxolan-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 889562
2-(5,5-dimethyl-2-oxooxolan-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3830647
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
15-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596040
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
CID 162284456
4-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 75468274
(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
CID 98139186
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
(2R)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2576249

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 98140225) is (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is C[C@@]12C[C@H](c3ccccc3O1)[C@H](C(=O)Nc1nc(-c3ccccc3)cs1)C(=O)N2.
What is the InChIKey of (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is RQSZGUHDSLUUPR-LDJQZATESA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-22-11-15(14-9-5-6-10-17(14)28-22)18(20(27)25-22)19(26)24-21-23-16(12-29-21)13-7-3-2-4-8-13/h2-10,12,15,18H,11H2,1H3,(H,25,27)(H,23,24,26)/t15-,18-,22+/m1/s1.
What are the key properties of (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 98140225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).