3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one

C21H24N4O5S — CID 92589782

IUPAC3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@]4(C3)OCCc3cnc(C)nc34)ccc21
InChIInChI=1S/C21H24N4O5S/c1-3-25-17-6-5-16(11-18(17)30-20(25)26)31(27,28)24-9-4-8-21(13-24)19-15(7-10-29-21)12-22-14(2)23-19/h5-6,11-12H,3-4,7-10,13H2,1-2H3/t21-/m0/s1
InChIKeyBRISNNXKYFWKMR-NRFANRHFSA-N
MW444.51 g/mol
LogP1.97
Rot. Bonds3

About 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one

3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 92589782) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID92589782
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@]4(C3)OCCc3cnc(C)nc34)ccc21
InChIInChI=1S/C21H24N4O5S/c1-3-25-17-6-5-16(11-18(17)30-20(25)26)31(27,28)24-9-4-8-21(13-24)19-15(7-10-29-21)12-22-14(2)23-19/h5-6,11-12H,3-4,7-10,13H2,1-2H3/t21-/m0/s1
InChIKeyBRISNNXKYFWKMR-NRFANRHFSA-N
XLogP1.97
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1'-(4-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]
CID 110224054
(8R)-1'-(4-fluorophenyl)sulfonyl-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]
CID 92565541
(8S)-1'-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-ylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]
CID 92590187
3-ethyl-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110421389
3-ethyl-6-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 110311408
3-methyl-6-[(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)sulfonyl]-1,3-benzoxazol-2-one
CID 135109689
2-hydroxy-5-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
CID 164689057
6-(azepan-1-ylsulfonyl)-1-ethyl-3,1-benzoxazine-2,4-dione
CID 110677110
3-ethyl-N-(5-methyl-1,3-thiazol-2-yl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 71691359
ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
3-ethyl-6-[[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]sulfonyl]-1,3-benzoxazol-2-one
CID 99784761
3-ethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63839677

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one (CID 92589782) is 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@]4(C3)OCCc3cnc(C)nc34)ccc21.
What is the InChIKey of 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is BRISNNXKYFWKMR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-3-25-17-6-5-16(11-18(17)30-20(25)26)31(27,28)24-9-4-8-21(13-24)19-15(7-10-29-21)12-22-14(2)23-19/h5-6,11-12H,3-4,7-10,13H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one?
3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 444.51 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(8S)-2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,3'-piperidine]-1'-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 92589782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).