3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one

C22H26N6O3S — CID 143293167

IUPAC3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)(=O)CC3)c(N)c2)n1
InChIInChI=1S/C22H26N6O3S/c1-14-16(4-3-5-17(14)23)19-13-27(2)22(29)21(26-19)25-15-6-7-20(18(24)12-15)28-8-10-32(30,31)11-9-28/h3-7,12-13H,8-11,23-24H2,1-2H3,(H,25,26)
InChIKeyMWNRCEFIBULPRS-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.90
Rot. Bonds4

About 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one

3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one (PubChem CID 143293167) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
PubChem CID143293167
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
SMILESCc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)(=O)CC3)c(N)c2)n1
InChIInChI=1S/C22H26N6O3S/c1-14-16(4-3-5-17(14)23)19-13-27(2)22(29)21(26-19)25-15-6-7-20(18(24)12-15)28-8-10-32(30,31)11-9-28/h3-7,12-13H,8-11,23-24H2,1-2H3,(H,25,26)
InChIKeyMWNRCEFIBULPRS-UHFFFAOYSA-N
XLogP1.90
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
CID 143293259
3-(3-aminoanilino)-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
CID 68605567
3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
CID 68605505
1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 143646223
5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one
CID 118728357
5-(3-amino-2-methylphenyl)-1-methyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
CID 46942383
5-(3-amino-2-methylphenyl)-1-methyl-3-[4-(morpholin-4-ylmethyl)anilino]pyrazin-2-one
CID 68874747
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide
CID 58729004
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-5-tert-butylpyridine-2-carboxamide
CID 58728943
N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728914
(2S)-N-[3-[[6-(3-amino-2-methylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-2-carboxamide
CID 143293324
5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one
CID 68607099

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
The IUPAC name of 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one (CID 143293167) is 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
The canonical SMILES for 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one is Cc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)(=O)CC3)c(N)c2)n1.
What is the InChIKey of 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
The InChIKey is MWNRCEFIBULPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14-16(4-3-5-17(14)23)19-13-27(2)22(29)21(26-19)25-15-6-7-20(18(24)12-15)28-8-10-32(30,31)11-9-28/h3-7,12-13H,8-11,23-24H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one?
3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one has a molecular weight of 454.56 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one is sourced from PubChem (CID 143293167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).