4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide

C32H34FN5O2S — CID 66895275

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCSCC3)cc2)c1=O
InChIInChI=1S/C32H34FN5O2S/c1-32(2,3)22-10-8-21(9-11-22)30(39)36-26-7-5-6-25(28(26)33)27-20-37(4)31(40)29(35-27)34-23-12-14-24(15-13-23)38-16-18-41-19-17-38/h5-15,20H,16-19H2,1-4H3,(H,34,35)(H,36,39)
InChIKeyDYUNEKOEOKRJRI-UHFFFAOYSA-N
MW571.72 g/mol
LogP6.43
Rot. Bonds6

About 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide (PubChem CID 66895275) has the molecular formula C32H34FN5O2S and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide
PubChem CID66895275
Molecular FormulaC32H34FN5O2S
Molecular Weight571.72 g/mol
Exact Mass571.24
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide
SMILESCn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCSCC3)cc2)c1=O
InChIInChI=1S/C32H34FN5O2S/c1-32(2,3)22-10-8-21(9-11-22)30(39)36-26-7-5-6-25(28(26)33)27-20-37(4)31(40)29(35-27)34-23-12-14-24(15-13-23)38-16-18-41-19-17-38/h5-15,20H,16-19H2,1-4H3,(H,34,35)(H,36,39)
InChIKeyDYUNEKOEOKRJRI-UHFFFAOYSA-N
XLogP6.43
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide (CID 66895275) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide is Cn1cc(-c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2F)nc(Nc2ccc(N3CCSCC3)cc2)c1=O.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide?
The InChIKey is DYUNEKOEOKRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O2S/c1-32(2,3)22-10-8-21(9-11-22)30(39)36-26-7-5-6-25(28(26)33)27-20-37(4)31(40)29(35-27)34-23-12-14-24(15-13-23)38-16-18-41-19-17-38/h5-15,20H,16-19H2,1-4H3,(H,34,35)(H,36,39).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide has a molecular weight of 571.72 g/mol, XLogP of 6.43, 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-[2-fluoro-3-[4-methyl-5-oxo-6-(4-thiomorpholin-4-ylanilino)pyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 66895275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).