N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide

C20H16FN3O3S — CID 20995541

IUPACN-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)c4ccc(F)cc4)n3)cc2N(C)C1=O
InChIInChI=1S/C20H16FN3O3S/c1-11-19(26)24(2)16-9-13(5-8-17(16)27-11)15-10-28-20(22-15)23-18(25)12-3-6-14(21)7-4-12/h3-11H,1-2H3,(H,22,23,25)
InChIKeyISGCVKLFIUXHCF-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.95
Rot. Bonds3

About N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide

N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide (PubChem CID 20995541) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide
PubChem CID20995541
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC NameN-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide
SMILESCC1Oc2ccc(-c3csc(NC(=O)c4ccc(F)cc4)n3)cc2N(C)C1=O
InChIInChI=1S/C20H16FN3O3S/c1-11-19(26)24(2)16-9-13(5-8-17(16)27-11)15-10-28-20(22-15)23-18(25)12-3-6-14(21)7-4-12/h3-11H,1-2H3,(H,22,23,25)
InChIKeyISGCVKLFIUXHCF-UHFFFAOYSA-N
XLogP3.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide (CID 20995541) is N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide is CC1Oc2ccc(-c3csc(NC(=O)c4ccc(F)cc4)n3)cc2N(C)C1=O.
What is the InChIKey of N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide?
The InChIKey is ISGCVKLFIUXHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-11-19(26)24(2)16-9-13(5-8-17(16)27-11)15-10-28-20(22-15)23-18(25)12-3-6-14(21)7-4-12/h3-11H,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide?
N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 20995541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).