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

C21H26N4O4S — CID 92594854

IUPAC(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
SMILESCc1ncc(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)c(C)n1
InChIInChI=1S/C21H26N4O4S/c1-15-18(12-22-16(2)23-15)20(26)24-10-8-21(9-11-24)14-25(30(3,27)28)13-17-6-4-5-7-19(17)29-21/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyQJBPEYIKZQIJOT-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.92
Rot. Bonds2

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

(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone (PubChem CID 92594854) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
PubChem CID92594854
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
SMILESCc1ncc(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)c(C)n1
InChIInChI=1S/C21H26N4O4S/c1-15-18(12-22-16(2)23-15)20(26)24-10-8-21(9-11-24)14-25(30(3,27)28)13-17-6-4-5-7-19(17)29-21/h4-7,12H,8-11,13-14H2,1-3H3
InChIKeyQJBPEYIKZQIJOT-UHFFFAOYSA-N
XLogP1.92
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
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-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 110213580
1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 134789121
cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
CID 136575526
(2,5-dichlorophenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565621
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide
CID 110248529
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
1'-(2,5-dimethylpyrimidin-4-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 20591075

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone (CID 92594854) is (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone is Cc1ncc(C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)Cc2ccccc2O3)c(C)n1.
What is the InChIKey of (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
The InChIKey is QJBPEYIKZQIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-15-18(12-22-16(2)23-15)20(26)24-10-8-21(9-11-24)14-25(30(3,27)28)13-17-6-4-5-7-19(17)29-21/h4-7,12H,8-11,13-14H2,1-3H3.
What are the key properties of (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone?
(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone has a molecular weight of 430.53 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 92594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).