4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C33H36FN5O3S — CID 66895373

IUPAC4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)CC3)c(F)c2)n1
InChIInChI=1S/C33H36FN5O3S/c1-21-25(7-6-8-27(21)37-31(40)22-9-11-23(12-10-22)33(2,3)4)28-20-38(5)32(41)30(36-28)35-24-13-14-29(26(34)19-24)39-15-17-43(42)18-16-39/h6-14,19-20H,15-18H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyOSVKSMMFBWNKOG-UHFFFAOYSA-N
MW601.75 g/mol
LogP5.76
Rot. Bonds6

About 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 66895373) has the molecular formula C33H36FN5O3S and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID66895373
Molecular FormulaC33H36FN5O3S
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)CC3)c(F)c2)n1
InChIInChI=1S/C33H36FN5O3S/c1-21-25(7-6-8-27(21)37-31(40)22-9-11-23(12-10-22)33(2,3)4)28-20-38(5)32(41)30(36-28)35-24-13-14-29(26(34)19-24)39-15-17-43(42)18-16-39/h6-14,19-20H,15-18H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyOSVKSMMFBWNKOG-UHFFFAOYSA-N
XLogP5.76
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 66895373) is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(N3CCS(=O)CC3)c(F)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is OSVKSMMFBWNKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5O3S/c1-21-25(7-6-8-27(21)37-31(40)22-9-11-23(12-10-22)33(2,3)4)28-20-38(5)32(41)30(36-28)35-24-13-14-29(26(34)19-24)39-15-17-43(42)18-16-39/h6-14,19-20H,15-18H2,1-5H3,(H,35,36)(H,37,40).
What are the key properties of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 601.75 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 66895373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).