2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C31H29FN4O3S — CID 170644982

IUPAC2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4c(c3F)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)CO4)cc2)CC1
InChIInChI=1S/C31H29FN4O3S/c1-35-16-13-21(14-17-35)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(38)36(19-39-25)28(23-5-3-2-4-6-23)29(37)34-31-33-15-18-40-31/h2-12,15,18,21,28H,13-14,16-17,19H2,1H3,(H,33,34,37)
InChIKeyBBUGZUXWIGMTGQ-UHFFFAOYSA-N
MW556.66 g/mol
LogP5.93
Rot. Bonds6

About 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 170644982) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID170644982
Molecular FormulaC31H29FN4O3S
Molecular Weight556.66 g/mol
Exact Mass556.19
IUPAC Name2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4c(c3F)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)CO4)cc2)CC1
InChIInChI=1S/C31H29FN4O3S/c1-35-16-13-21(14-17-35)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(38)36(19-39-25)28(23-5-3-2-4-6-23)29(37)34-31-33-15-18-40-31/h2-12,15,18,21,28H,13-14,16-17,19H2,1H3,(H,33,34,37)
InChIKeyBBUGZUXWIGMTGQ-UHFFFAOYSA-N
XLogP5.93
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164828958
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 51607467
4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
CID 135351539
2-[5-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351561
2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 171849292
2-[5-[3-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351538
(2R)-2-[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 139417013
4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid
CID 139558828
2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 164828959
2-[7-fluoro-6-(4-piperazin-1-ylphenyl)indazol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135151376
2-phenyl-2-pyrrol-1-yl-N-(1,3-thiazol-2-yl)acetamide
CID 52992847
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164828981

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 170644982) is 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3ccc4c(c3F)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)CO4)cc2)CC1.
What is the InChIKey of 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BBUGZUXWIGMTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-35-16-13-21(14-17-35)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(38)36(19-39-25)28(23-5-3-2-4-6-23)29(37)34-31-33-15-18-40-31/h2-12,15,18,21,28H,13-14,16-17,19H2,1H3,(H,33,34,37).
What are the key properties of 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 556.66 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 170644982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).