N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

C22H18F2N4O4S — CID 44594995

IUPACN-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCOc1c(F)cc(-c2csc(NC(=O)Cc3cccc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C22H18F2N4O4S/c1-27-16-6-4-5-11(18(16)20(30)28(2)22(27)31)9-17(29)26-21-25-15(10-33-21)12-7-13(23)19(32-3)14(24)8-12/h4-8,10H,9H2,1-3H3,(H,25,26,29)
InChIKeyPBUNURXKTWVDGM-UHFFFAOYSA-N
MW472.47 g/mol
LogP2.83
Rot. Bonds5

About N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (PubChem CID 44594995) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
PubChem CID44594995
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC NameN-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCOc1c(F)cc(-c2csc(NC(=O)Cc3cccc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C22H18F2N4O4S/c1-27-16-6-4-5-11(18(16)20(30)28(2)22(27)31)9-17(29)26-21-25-15(10-33-21)12-7-13(23)19(32-3)14(24)8-12/h4-8,10H,9H2,1-3H3,(H,25,26,29)
InChIKeyPBUNURXKTWVDGM-UHFFFAOYSA-N
XLogP2.83
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The IUPAC name of N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (CID 44594995) is N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.
What is the SMILES notation for N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The canonical SMILES for N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is COc1c(F)cc(-c2csc(NC(=O)Cc3cccc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.
What is the InChIKey of N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The InChIKey is PBUNURXKTWVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c1-27-16-6-4-5-11(18(16)20(30)28(2)22(27)31)9-17(29)26-21-25-15(10-33-21)12-7-13(23)19(32-3)14(24)8-12/h4-8,10H,9H2,1-3H3,(H,25,26,29).
What are the key properties of N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide has a molecular weight of 472.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-difluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is sourced from PubChem (CID 44594995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).