4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide

C20H23N3O3S — CID 92563285

IUPAC4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
SMILESCc1cnc(NC(=O)C2CCC3(CC2)CN(C)C(=O)c2ccccc2O3)s1
InChIInChI=1S/C20H23N3O3S/c1-13-11-21-19(27-13)22-17(24)14-7-9-20(10-8-14)12-23(2)18(25)15-5-3-4-6-16(15)26-20/h3-6,11,14H,7-10,12H2,1-2H3,(H,21,22,24)
InChIKeyGTABKTICRYRVPI-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.48
Rot. Bonds2

About 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide

4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide (PubChem CID 92563285) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
PubChem CID92563285
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide
SMILESCc1cnc(NC(=O)C2CCC3(CC2)CN(C)C(=O)c2ccccc2O3)s1
InChIInChI=1S/C20H23N3O3S/c1-13-11-21-19(27-13)22-17(24)14-7-9-20(10-8-14)12-23(2)18(25)15-5-3-4-6-16(15)26-20/h3-6,11,14H,7-10,12H2,1-2H3,(H,21,22,24)
InChIKeyGTABKTICRYRVPI-UHFFFAOYSA-N
XLogP3.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[5-(Trifluoromethyl)thiazol-2-yl]carbamoyl]phenyl] acetate
CID 49775775
N-(5-methyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41584418
2-ethoxy-N-(5-(2-fluorobenzyl)thiazol-2-yl)benzamide
CID 5041092
N-{5-[(4-Fluorophenyl)methyl]-1,3-thiazol-2-YL}-4-propoxybenzamide
CID 1565671
3-acetamido-3-(2-ethoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 53562321
N-(5-methyl-1,3-thiazol-2-yl)-4-(3,3,3-trifluoropropyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134807551
1'-(1,3-Thiazol-5-ylmethyl)spiro[2,4-dihydro-1,4-benzoxazepine-3,3'-piperidine]-5-one
CID 134793005
4-(3-methylbutyl)-N-(1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134807554
N-(5-methyl-1,3-thiazol-2-yl)-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134807815
4-oxo-N-(5-phenylthiazol-2-yl)-4H-chromene-2-carboxamide
CID 4621069
N-[(4-Methylphenyl)methyl]-4-[(1,3-thiazol-5-YL)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 91913436
4-cyclobutyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134808440

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The IUPAC name of 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide (CID 92563285) is 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide.
What is the SMILES notation for 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The canonical SMILES for 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide is Cc1cnc(NC(=O)C2CCC3(CC2)CN(C)C(=O)c2ccccc2O3)s1.
What is the InChIKey of 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
The InChIKey is GTABKTICRYRVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13-11-21-19(27-13)22-17(24)14-7-9-20(10-8-14)12-23(2)18(25)15-5-3-4-6-16(15)26-20/h3-6,11,14H,7-10,12H2,1-2H3,(H,21,22,24).
What are the key properties of 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide?
4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxamide is sourced from PubChem (CID 92563285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).