2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C32H29FN4O2S — CID 164828958

IUPAC2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)cc(F)c4c3)cc2)CC1
InChIInChI=1S/C32H29FN4O2S/c1-36-16-13-23(14-17-36)21-7-9-22(10-8-21)25-11-12-26-27(19-25)28(33)20-37(31(26)39)29(24-5-3-2-4-6-24)30(38)35-32-34-15-18-40-32/h2-12,15,18-20,23,29H,13-14,16-17H2,1H3,(H,34,35,38)
InChIKeyWCBFBCLUMVCJKG-UHFFFAOYSA-N
MW552.68 g/mol
LogP6.30
Rot. Bonds6

About 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164828958) has the molecular formula C32H29FN4O2S and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164828958
Molecular FormulaC32H29FN4O2S
Molecular Weight552.68 g/mol
Exact Mass552.20
IUPAC Name2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)cc(F)c4c3)cc2)CC1
InChIInChI=1S/C32H29FN4O2S/c1-36-16-13-23(14-17-36)21-7-9-22(10-8-21)25-11-12-26-27(19-25)28(33)20-37(31(26)39)29(24-5-3-2-4-6-24)30(38)35-32-34-15-18-40-32/h2-12,15,18-20,23,29H,13-14,16-17H2,1H3,(H,34,35,38)
InChIKeyWCBFBCLUMVCJKG-UHFFFAOYSA-N
XLogP6.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164828981
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
ethane;2-(4-oxoquinazolin-3-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 167643351
4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
CID 135351539
2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid
CID 163212713
4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoic acid
CID 139417012
(2R)-2-phenyl-2-(5-phenyl-3,7b-dihydro-1aH-oxireno[2,3-c]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 145224840
2-phenyl-2-pyrrol-1-yl-N-(1,3-thiazol-2-yl)acetamide
CID 52992847
2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 156506058
methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate
CID 139417033
2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 169099084

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 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) is 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)cc(F)c4c3)cc2)CC1.
What is the InChIKey of 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WCBFBCLUMVCJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O2S/c1-36-16-13-23(14-17-36)21-7-9-22(10-8-21)25-11-12-26-27(19-25)28(33)20-37(31(26)39)29(24-5-3-2-4-6-24)30(38)35-32-34-15-18-40-32/h2-12,15,18-20,23,29H,13-14,16-17H2,1H3,(H,34,35,38).
What are the key properties of 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 552.68 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164828958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).