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

C20H21N3O3S — CID 95800377

IUPAC(1'R,2S,2'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCc1csc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)n1
InChIInChI=1S/C20H21N3O3S/c1-11-10-27-19(21-11)22-17(24)15-8-13-7-6-12(15)9-20(13)23-18(25)14-4-2-3-5-16(14)26-20/h2-5,10,12-13,15H,6-9H2,1H3,(H,23,25)(H,21,22,24)/t12-,13-,15+,20+/m1/s1
InChIKeyVBGSVZSEVJEKKK-XBEYBXDOSA-N
MW383.47 g/mol
LogP3.34
Rot. Bonds2

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

(1'R,2S,2'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (PubChem CID 95800377) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (1'R,2S,2'S,4'R)-N-(4-methyl-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'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
PubChem CID95800377
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(1'R,2S,2'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
SMILESCc1csc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)n1
InChIInChI=1S/C20H21N3O3S/c1-11-10-27-19(21-11)22-17(24)15-8-13-7-6-12(15)9-20(13)23-18(25)14-4-2-3-5-16(14)26-20/h2-5,10,12-13,15H,6-9H2,1H3,(H,23,25)(H,21,22,24)/t12-,13-,15+,20+/m1/s1
InChIKeyVBGSVZSEVJEKKK-XBEYBXDOSA-N
XLogP3.34
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'R,2S,2'S,4'R)-N-(4-methyl-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'S,4'R)-N-(4-methyl-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'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide (CID 95800377) is (1'R,2S,2'S,4'R)-N-(4-methyl-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'S,4'R)-N-(4-methyl-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'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide is Cc1csc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)n1.
What is the InChIKey of (1'R,2S,2'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
The InChIKey is VBGSVZSEVJEKKK-XBEYBXDOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-10-27-19(21-11)22-17(24)15-8-13-7-6-12(15)9-20(13)23-18(25)14-4-2-3-5-16(14)26-20/h2-5,10,12-13,15H,6-9H2,1H3,(H,23,25)(H,21,22,24)/t12-,13-,15+,20+/m1/s1.
What are the key properties of (1'R,2S,2'S,4'R)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide?
(1'R,2S,2'S,4'R)-N-(4-methyl-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 383.47 g/mol, XLogP of 3.34, 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'S,4'R)-N-(4-methyl-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 95800377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).