2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C31H28FN5O2S — CID 164829038

IUPAC2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3cc(F)c4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C31H28FN5O2S/c1-36-14-11-22(12-15-36)20-7-9-21(10-8-20)24-17-25-27(26(32)18-24)34-19-37(30(25)39)28(23-5-3-2-4-6-23)29(38)35-31-33-13-16-40-31/h2-10,13,16-19,22,28H,11-12,14-15H2,1H3,(H,33,35,38)
InChIKeyYOJWAUDUBWDXJD-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.70
Rot. Bonds6

About 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164829038) has the molecular formula C31H28FN5O2S and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID164829038
Molecular FormulaC31H28FN5O2S
Molecular Weight553.66 g/mol
Exact Mass553.19
IUPAC Name2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCC(c2ccc(-c3cc(F)c4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIInChI=1S/C31H28FN5O2S/c1-36-14-11-22(12-15-36)20-7-9-21(10-8-20)24-17-25-27(26(32)18-24)34-19-37(30(25)39)28(23-5-3-2-4-6-23)29(38)35-31-33-13-16-40-31/h2-10,13,16-19,22,28H,11-12,14-15H2,1H3,(H,33,35,38)
InChIKeyYOJWAUDUBWDXJD-UHFFFAOYSA-N
XLogP5.70
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164829038) is 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3cc(F)c4ncn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1.
What is the InChIKey of 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is YOJWAUDUBWDXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2S/c1-36-14-11-22(12-15-36)20-7-9-21(10-8-20)24-17-25-27(26(32)18-24)34-19-37(30(25)39)28(23-5-3-2-4-6-23)29(38)35-31-33-13-16-40-31/h2-10,13,16-19,22,28H,11-12,14-15H2,1H3,(H,33,35,38).
What are the key properties of 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 553.66 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164829038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).