2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

C18H22N4O3S — CID 97410450

IUPAC2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESCN1CC2(CCN(c3cncnc3)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C18H22N4O3S/c1-21-12-18(6-8-22(9-7-18)15-10-19-14-20-11-15)13-25-16-4-2-3-5-17(16)26(21,23)24/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKeyPVILAWDKIGRUMM-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.78
Rot. Bonds1

About 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide

2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (PubChem CID 97410450) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
PubChem CID97410450
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
SMILESCN1CC2(CCN(c3cncnc3)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C18H22N4O3S/c1-21-12-18(6-8-22(9-7-18)15-10-19-14-20-11-15)13-25-16-4-2-3-5-17(16)26(21,23)24/h2-5,10-11,14H,6-9,12-13H2,1H3
InChIKeyPVILAWDKIGRUMM-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440618
2-ethyl-1'-pyridin-3-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440667
N,N,2-trimethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-carboxamide
CID 97361162
1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440746
1'-benzyl-2-ethylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440661
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
2-(cyclopropylmethyl)-1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440726
2-(2-methoxyethyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide
CID 97440694
2-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
furan-2-yl-[2-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]methanone
CID 97361185
1-[1,1-dioxo-2-(2-oxopropyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 155899844
methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
CID 97440758

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide (CID 97410450) is 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is CN1CC2(CCN(c3cncnc3)CC2)COc2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is PVILAWDKIGRUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-21-12-18(6-8-22(9-7-18)15-10-19-14-20-11-15)13-25-16-4-2-3-5-17(16)26(21,23)24/h2-5,10-11,14H,6-9,12-13H2,1H3.
What are the key properties of 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide?
2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 374.47 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-pyrimidin-5-ylspiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 97410450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).