4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide

C21H28N2O6S — CID 110213487

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide
SMILESO=C(CCC(=O)N1CCS(=O)(=O)CC1)NC1CC2(CCOCC2)Oc2ccccc21
InChIInChI=1S/C21H28N2O6S/c24-19(5-6-20(25)23-9-13-30(26,27)14-10-23)22-17-15-21(7-11-28-12-8-21)29-18-4-2-1-3-16(17)18/h1-4,17H,5-15H2,(H,22,24)
InChIKeyGACFAPDKCQIBFT-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.21
Rot. Bonds4

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide

4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide (PubChem CID 110213487) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide
PubChem CID110213487
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide
SMILESO=C(CCC(=O)N1CCS(=O)(=O)CC1)NC1CC2(CCOCC2)Oc2ccccc21
InChIInChI=1S/C21H28N2O6S/c24-19(5-6-20(25)23-9-13-30(26,27)14-10-23)22-17-15-21(7-11-28-12-8-21)29-18-4-2-1-3-16(17)18/h1-4,17H,5-15H2,(H,22,24)
InChIKeyGACFAPDKCQIBFT-UHFFFAOYSA-N
XLogP1.21
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylpropanamide;hydrochloride
CID 119341948
3-(3-chloro-1,2-oxazol-5-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
CID 110213401
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylpropanamide
CID 110213406
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
2-(2,4-dioxopyrimidin-1-yl)-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylacetamide
CID 110213408
3-[2-oxo-2-(spiro[3,4-dihydrochromene-2,3'-oxolane]-4-ylamino)ethyl]benzoic acid
CID 166262470
2-(3-oxomorpholin-4-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 124889807
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
2-morpholin-4-yl-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylbenzamide
CID 131931836
2-(4-methyl-1,4-diazepan-1-yl)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 125155552
2-(2-oxopyrrolidin-1-yl)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99626194

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide (CID 110213487) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide is O=C(CCC(=O)N1CCS(=O)(=O)CC1)NC1CC2(CCOCC2)Oc2ccccc21.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide?
The InChIKey is GACFAPDKCQIBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c24-19(5-6-20(25)23-9-13-30(26,27)14-10-23)22-17-15-21(7-11-28-12-8-21)29-18-4-2-1-3-16(17)18/h1-4,17H,5-15H2,(H,22,24).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide?
4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide has a molecular weight of 436.53 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-N-spiro[3,4-dihydrochromene-2,4'-oxane]-4-ylbutanamide is sourced from PubChem (CID 110213487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).