1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone

C18H23N5O4S — CID 110213580

IUPAC1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCS(=O)(=O)N1Cc2ccccc2OC2(CCCN(C(=O)Cn3cncn3)C2)C1
InChIInChI=1S/C18H23N5O4S/c1-28(25,26)23-9-15-5-2-3-6-16(15)27-18(12-23)7-4-8-21(11-18)17(24)10-22-14-19-13-20-22/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyUUXLDEVBGAZBCN-UHFFFAOYSA-N
MW405.48 g/mol
LogP0.49
Rot. Bonds3

About 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone

1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 110213580) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID110213580
Molecular FormulaC18H23N5O4S
Molecular Weight405.48 g/mol
Exact Mass405.15
IUPAC Name1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESCS(=O)(=O)N1Cc2ccccc2OC2(CCCN(C(=O)Cn3cncn3)C2)C1
InChIInChI=1S/C18H23N5O4S/c1-28(25,26)23-9-15-5-2-3-6-16(15)27-18(12-23)7-4-8-21(11-18)17(24)10-22-14-19-13-20-22/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyUUXLDEVBGAZBCN-UHFFFAOYSA-N
XLogP0.49
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 95854005
2-methyl-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-oxane]-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110213702
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110213552
(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 92594854
9-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56882757
1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 110213539
3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134195
1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 92550062
2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
5-methyl-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071197
1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 51587167
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone (CID 110213580) is 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone is CS(=O)(=O)N1Cc2ccccc2OC2(CCCN(C(=O)Cn3cncn3)C2)C1.
What is the InChIKey of 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is UUXLDEVBGAZBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-28(25,26)23-9-15-5-2-3-6-16(15)27-18(12-23)7-4-8-21(11-18)17(24)10-22-14-19-13-20-22/h2-3,5-6,13-14H,4,7-12H2,1H3.
What are the key properties of 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 405.48 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 110213580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).