(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

C26H28N2O2S — CID 134795042

IUPAC(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CCN(Cc2cccs2)c2ccccc2O3)cc1
InChIInChI=1S/C26H28N2O2S/c1-20-8-10-21(11-9-20)25(29)27-15-12-26(13-16-27)14-17-28(19-22-5-4-18-31-22)23-6-2-3-7-24(23)30-26/h2-11,18H,12-17,19H2,1H3
InChIKeyRGMVDXSPULUGBH-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.52
Rot. Bonds3

About (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 134795042) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
PubChem CID134795042
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)CCN(Cc2cccs2)c2ccccc2O3)cc1
InChIInChI=1S/C26H28N2O2S/c1-20-8-10-21(11-9-20)25(29)27-15-12-26(13-16-27)14-17-28(19-22-5-4-18-31-22)23-6-2-3-7-24(23)30-26/h2-11,18H,12-17,19H2,1H3
InChIKeyRGMVDXSPULUGBH-UHFFFAOYSA-N
XLogP5.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxyphenyl)-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 134792975
(3-chlorophenyl)-[5-[(2-ethoxyphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 134795596
(3,4-dimethylphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565592
(4-methoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565595
phenyl-[9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone
CID 97372283
2-methoxy-1-(5-propylspiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl)ethanone
CID 134800134
(4-fluorophenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60655593
spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl(thiophen-3-yl)methanone
CID 90565729
phenyl(spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone
CID 54670652
N-[2-[5-[(3-fluoro-2-methylphenyl)methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]-2-oxoethyl]acetamide
CID 50899809
N,N-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30507275
[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 30536633

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (CID 134795042) is (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is Cc1ccc(C(=O)N2CCC3(CC2)CCN(Cc2cccs2)c2ccccc2O3)cc1.
What is the InChIKey of (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is RGMVDXSPULUGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-20-8-10-21(11-9-20)25(29)27-15-12-26(13-16-27)14-17-28(19-22-5-4-18-31-22)23-6-2-3-7-24(23)30-26/h2-11,18H,12-17,19H2,1H3.
What are the key properties of (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
(4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 432.59 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[5-(thiophen-2-ylmethyl)spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 134795042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).