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

C20H26N4O4S — CID 95854005

IUPAC(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
SMILESCc1c(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)cnn1C
InChIInChI=1S/C20H26N4O4S/c1-15-17(12-21-22(15)2)19(25)23-10-8-20(9-11-23)14-24(29(3,26)27)13-16-6-4-5-7-18(16)28-20/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyREYZRZOYDHJLSE-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.56
Rot. Bonds2

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

(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone (PubChem CID 95854005) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
PubChem CID95854005
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
SMILESCc1c(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)cnn1C
InChIInChI=1S/C20H26N4O4S/c1-15-17(12-21-22(15)2)19(25)23-10-8-20(9-11-23)14-24(29(3,26)27)13-16-6-4-5-7-18(16)28-20/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyREYZRZOYDHJLSE-UHFFFAOYSA-N
XLogP1.56
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 92594854
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
1-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 110213580
(1,5-dimethylpyrazol-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 51309247
4-amino-1-(7-methyl-4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)butan-1-one
CID 46966303
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
7-methyl-4-methylsulfonyl-1'-(2-pyrrolidin-1-ylethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]
CID 92559990
[4-(2-chlorophenyl)piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 51309762
1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 134789121

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone (CID 95854005) is (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone is Cc1c(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)cnn1C.
What is the InChIKey of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The InChIKey is REYZRZOYDHJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-17(12-21-22(15)2)19(25)23-10-8-20(9-11-23)14-24(29(3,26)27)13-16-6-4-5-7-18(16)28-20/h4-7,12H,8-11,13-14H2,1-3H3.
What are the key properties of (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone has a molecular weight of 418.52 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 95854005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).