(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

C21H23N3O3S — CID 95800374

IUPAC(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCc1nc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)sc1C
InChIInChI=1S/C21H23N3O3S/c1-11-12(2)28-20(22-11)23-18(25)16-9-14-8-7-13(16)10-21(14)24-19(26)15-5-3-4-6-17(15)27-21/h3-6,13-14,16H,7-10H2,1-2H3,(H,24,26)(H,22,23,25)/t13-,14-,16-,21+/m1/s1
InChIKeyZIDVWOQYNDEBLD-OPBRUMHYSA-N
MW397.50 g/mol
LogP3.65
Rot. Bonds2

About (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide

(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 95800374) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID95800374
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCc1nc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)sc1C
InChIInChI=1S/C21H23N3O3S/c1-11-12(2)28-20(22-11)23-18(25)16-9-14-8-7-13(16)10-21(14)24-19(26)15-5-3-4-6-17(15)27-21/h3-6,13-14,16H,7-10H2,1-2H3,(H,24,26)(H,22,23,25)/t13-,14-,16-,21+/m1/s1
InChIKeyZIDVWOQYNDEBLD-OPBRUMHYSA-N
XLogP3.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The IUPAC name of (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 95800374) is (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide.
What is the SMILES notation for (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The canonical SMILES for (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is Cc1nc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)sc1C.
What is the InChIKey of (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is ZIDVWOQYNDEBLD-OPBRUMHYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-11-12(2)28-20(22-11)23-18(25)16-9-14-8-7-13(16)10-21(14)24-19(26)15-5-3-4-6-17(15)27-21/h3-6,13-14,16H,7-10H2,1-2H3,(H,24,26)(H,22,23,25)/t13-,14-,16-,21+/m1/s1.
What are the key properties of (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,2'R,4'R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is sourced from PubChem (CID 95800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).