N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide

C23H18F4N4O4S — CID 44594994

IUPACN-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide
SMILESCC(C(=O)Nc1nc(-c2cc(F)c(OC(F)F)c(F)c2)cs1)c1cccc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H18F4N4O4S/c1-10(12-5-4-6-16-17(12)20(33)31(3)23(34)30(16)2)19(32)29-22-28-15(9-36-22)11-7-13(24)18(14(25)8-11)35-21(26)27/h4-10,21H,1-3H3,(H,28,29,32)
InChIKeyVYQOVSVTDZPSKM-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.98
Rot. Bonds6

About N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide

N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide (PubChem CID 44594994) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide.

Molecular Properties

Compound NameN-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide
PubChem CID44594994
Molecular FormulaC23H18F4N4O4S
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC NameN-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide
SMILESCC(C(=O)Nc1nc(-c2cc(F)c(OC(F)F)c(F)c2)cs1)c1cccc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H18F4N4O4S/c1-10(12-5-4-6-16-17(12)20(33)31(3)23(34)30(16)2)19(32)29-22-28-15(9-36-22)11-7-13(24)18(14(25)8-11)35-21(26)27/h4-10,21H,1-3H3,(H,28,29,32)
InChIKeyVYQOVSVTDZPSKM-UHFFFAOYSA-N
XLogP3.98
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide?
The IUPAC name of N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide (CID 44594994) is N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide.
What is the SMILES notation for N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide?
The canonical SMILES for N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide is CC(C(=O)Nc1nc(-c2cc(F)c(OC(F)F)c(F)c2)cs1)c1cccc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide?
The InChIKey is VYQOVSVTDZPSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-10(12-5-4-6-16-17(12)20(33)31(3)23(34)30(16)2)19(32)29-22-28-15(9-36-22)11-7-13(24)18(14(25)8-11)35-21(26)27/h4-10,21H,1-3H3,(H,28,29,32).
What are the key properties of N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide?
N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide has a molecular weight of 522.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)propanamide is sourced from PubChem (CID 44594994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).