1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

C19H21N3O3S — CID 110213188

IUPAC1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCc1nc(C)c(C(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)s1
InChIInChI=1S/C19H21N3O3S/c1-12-16(26-13(2)21-12)18(24)22-9-5-8-19(11-22)10-20-17(23)14-6-3-4-7-15(14)25-19/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,23)
InChIKeyLRKZSDYCCOLKMQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.56
Rot. Bonds1

About 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one

1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (PubChem CID 110213188) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.

Molecular Properties

Compound Name1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
PubChem CID110213188
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
SMILESCc1nc(C)c(C(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)s1
InChIInChI=1S/C19H21N3O3S/c1-12-16(26-13(2)21-12)18(24)22-9-5-8-19(11-22)10-20-17(23)14-6-3-4-7-15(14)25-19/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,23)
InChIKeyLRKZSDYCCOLKMQ-UHFFFAOYSA-N
XLogP2.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 46954771
1'-(2-methylpyridine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213186
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110245238
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
1'-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213197
(2S)-1'-[2-(4-methylphenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 51585751
1'-[2-(4-methoxyphenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213187
1'-[2-(2-fluorophenoxy)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213208
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
(2S)-8-methoxy-1'-(thiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92598752
(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95715470

Frequently Asked Questions

What is the IUPAC name of 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The IUPAC name of 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one (CID 110213188) is 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one.
What is the SMILES notation for 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The canonical SMILES for 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is Cc1nc(C)c(C(=O)N2CCCC3(CNC(=O)c4ccccc4O3)C2)s1.
What is the InChIKey of 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
The InChIKey is LRKZSDYCCOLKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12-16(26-13(2)21-12)18(24)22-9-5-8-19(11-22)10-20-17(23)14-6-3-4-7-15(14)25-19/h3-4,6-7H,5,8-11H2,1-2H3,(H,20,23).
What are the key properties of 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one?
1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one has a molecular weight of 371.46 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one is sourced from PubChem (CID 110213188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).