methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide

C21H31N5O6S2 — CID 87217741

IUPACmethanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide
SMILESCS(=O)(=O)O.O=C(CCCN1CCOCC1)Nc1cccc(C2=NNC(=O)C3CSCCN23)c1
InChIInChI=1S/C20H27N5O3S.CH4O3S/c26-18(5-2-6-24-7-10-28-11-8-24)21-16-4-1-3-15(13-16)19-22-23-20(27)17-14-29-12-9-25(17)19;1-5(2,3)4/h1,3-4,13,17H,2,5-12,14H2,(H,21,26)(H,23,27);1H3,(H,2,3,4)
InChIKeyMARHTRNPFJXSRT-UHFFFAOYSA-N
MW513.64 g/mol
LogP0.45
Rot. Bonds6

About methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide

methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide (PubChem CID 87217741) has the molecular formula C21H31N5O6S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide.

Molecular Properties

Compound Namemethanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide
PubChem CID87217741
Molecular FormulaC21H31N5O6S2
Molecular Weight513.64 g/mol
Exact Mass513.17
IUPAC Namemethanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide
SMILESCS(=O)(=O)O.O=C(CCCN1CCOCC1)Nc1cccc(C2=NNC(=O)C3CSCCN23)c1
InChIInChI=1S/C20H27N5O3S.CH4O3S/c26-18(5-2-6-24-7-10-28-11-8-24)21-16-4-1-3-15(13-16)19-22-23-20(27)17-14-29-12-9-25(17)19;1-5(2,3)4/h1,3-4,13,17H,2,5-12,14H2,(H,21,26)(H,23,27);1H3,(H,2,3,4)
InChIKeyMARHTRNPFJXSRT-UHFFFAOYSA-N
XLogP0.45
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide with MolForge

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Related Compounds

4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide
CID 87217742
benzyl N-methyl-N-[5-oxo-5-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)anilino]pentyl]carbamate
CID 66966374
N-[3-(3,4-dihydrophthalazin-1-yl)phenyl]-4-morpholin-4-ylbutanamide
CID 139905676
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
5-(methylamino)-N-[3-(1-oxo-6,7-dihydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]pentanamide;hydrochloride
CID 66966010
3-morpholin-4-yl-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]propanamide
CID 66965535
N-(9H-carbazol-2-yl)-4-morpholin-4-ylbutanamide
CID 91294908
N-[5-(3-methoxyphenyl)-1H-pyrazol-3-yl]-4-morpholin-4-ylbutanamide
CID 25029480
N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
2-morpholin-4-yl-N-[3-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 146124344
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458494

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide?
The IUPAC name of methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide (CID 87217741) is methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide.
What is the SMILES notation for methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide?
The canonical SMILES for methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide is CS(=O)(=O)O.O=C(CCCN1CCOCC1)Nc1cccc(C2=NNC(=O)C3CSCCN23)c1.
What is the InChIKey of methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide?
The InChIKey is MARHTRNPFJXSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S.CH4O3S/c26-18(5-2-6-24-7-10-28-11-8-24)21-16-4-1-3-15(13-16)19-22-23-20(27)17-14-29-12-9-25(17)19;1-5(2,3)4/h1,3-4,13,17H,2,5-12,14H2,(H,21,26)(H,23,27);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide?
methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide has a molecular weight of 513.64 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-morpholin-4-yl-N-[3-(1-oxo-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-4-yl)phenyl]butanamide is sourced from PubChem (CID 87217741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).