3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide

C21H18BrN3O3S — CID 20997530

IUPAC3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESCCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Br)c4)n3)cc21
InChIInChI=1S/C21H18BrN3O3S/c1-2-8-25-17-10-13(6-7-18(17)28-11-19(25)26)16-12-29-21(23-16)24-20(27)14-4-3-5-15(22)9-14/h3-7,9-10,12H,2,8,11H2,1H3,(H,23,24,27)
InChIKeyWGCRZFZZUXKORF-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.96
Rot. Bonds5

About 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide

3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 20997530) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID20997530
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
SMILESCCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Br)c4)n3)cc21
InChIInChI=1S/C21H18BrN3O3S/c1-2-8-25-17-10-13(6-7-18(17)28-11-19(25)26)16-12-29-21(23-16)24-20(27)14-4-3-5-15(22)9-14/h3-7,9-10,12H,2,8,11H2,1H3,(H,23,24,27)
InChIKeyWGCRZFZZUXKORF-UHFFFAOYSA-N
XLogP4.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997529
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425
N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]methanesulfonamide
CID 21009099
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 20995435
4-methyl-N-[4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997475
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 22694414
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 16876643
4-chloro-N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 22694411
N-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995344
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55334288
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 20997450

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide (CID 20997530) is 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide is CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Br)c4)n3)cc21.
What is the InChIKey of 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is WGCRZFZZUXKORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-2-8-25-17-10-13(6-7-18(17)28-11-19(25)26)16-12-29-21(23-16)24-20(27)14-4-3-5-15(22)9-14/h3-7,9-10,12H,2,8,11H2,1H3,(H,23,24,27).
What are the key properties of 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide?
3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 472.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 20997530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).