N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide

C32H35N5O4S — CID 69368677

IUPACN-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(N4CCS(=O)CC4)cc3)n2)cccc1N(C(=O)c1ccccc1)C(C)(C)O
InChIInChI=1S/C32H35N5O4S/c1-22-26(11-8-12-28(22)37(32(2,3)40)30(38)23-9-6-5-7-10-23)27-21-35(4)31(39)29(34-27)33-24-13-15-25(16-14-24)36-17-19-42(41)20-18-36/h5-16,21,40H,17-20H2,1-4H3,(H,33,34)
InChIKeyILHPDWOLOZNQNP-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.44
Rot. Bonds7

About N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide

N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide (PubChem CID 69368677) has the molecular formula C32H35N5O4S and a molecular weight of 585.73 g/mol. Its IUPAC name is N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide
PubChem CID69368677
Molecular FormulaC32H35N5O4S
Molecular Weight585.73 g/mol
Exact Mass585.24
IUPAC NameN-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(N4CCS(=O)CC4)cc3)n2)cccc1N(C(=O)c1ccccc1)C(C)(C)O
InChIInChI=1S/C32H35N5O4S/c1-22-26(11-8-12-28(22)37(32(2,3)40)30(38)23-9-6-5-7-10-23)27-21-35(4)31(39)29(34-27)33-24-13-15-25(16-14-24)36-17-19-42(41)20-18-36/h5-16,21,40H,17-20H2,1-4H3,(H,33,34)
InChIKeyILHPDWOLOZNQNP-UHFFFAOYSA-N
XLogP4.44
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N-[3-[6-(4-hydroxyanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 68875518
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide
CID 171457687
6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66895498
N-[3-[6-[4-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
N-[3-[6-[4-(4-acetyl-1,4-diazepan-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 11852370
N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-piperidin-1-ylbenzamide
CID 134812703
4-(azepan-1-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895717
N,N-dimethyl-4-[[4-methyl-6-[2-methyl-3-(2-oxo-3-pyridin-4-ylimidazolidin-1-yl)phenyl]-3-oxopyrazin-2-yl]amino]benzamide
CID 90281719
5-(3-amino-2-methylphenyl)-1-methyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
CID 46942383
4-tert-butyl-N-[3-(dimethylamino)propyl]-N-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 25234055
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851477

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide?
The IUPAC name of N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide (CID 69368677) is N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(N4CCS(=O)CC4)cc3)n2)cccc1N(C(=O)c1ccccc1)C(C)(C)O.
What is the InChIKey of N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide?
The InChIKey is ILHPDWOLOZNQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4S/c1-22-26(11-8-12-28(22)37(32(2,3)40)30(38)23-9-6-5-7-10-23)27-21-35(4)31(39)29(34-27)33-24-13-15-25(16-14-24)36-17-19-42(41)20-18-36/h5-16,21,40H,17-20H2,1-4H3,(H,33,34).
What are the key properties of N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide?
N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide has a molecular weight of 585.73 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 69368677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).