4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide

C21H18BrN3O3S — CID 21001945

IUPAC4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(Br)cc4)sc3C)cc21
InChIInChI=1S/C21H18BrN3O3S/c1-3-25-16-10-14(6-9-17(16)28-11-18(25)26)19-12(2)29-21(23-19)24-20(27)13-4-7-15(22)8-5-13/h4-10H,3,11H2,1-2H3,(H,23,24,27)
InChIKeyMFYBPSRVYVPRCS-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.88
Rot. Bonds4

About 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide

4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 21001945) has the molecular formula C21H18BrN3O3S and a molecular weight of 472.36 g/mol. Its IUPAC name is 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID21001945
Molecular FormulaC21H18BrN3O3S
Molecular Weight472.36 g/mol
Exact Mass471.03
IUPAC Name4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(Br)cc4)sc3C)cc21
InChIInChI=1S/C21H18BrN3O3S/c1-3-25-16-10-14(6-9-17(16)28-11-18(25)26)19-12(2)29-21(23-19)24-20(27)13-4-7-15(22)8-5-13/h4-10H,3,11H2,1-2H3,(H,23,24,27)
InChIKeyMFYBPSRVYVPRCS-UHFFFAOYSA-N
XLogP4.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 20995460
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 20997449
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 21009026
N-[5-methyl-4-(3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 20997508
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425
4-bromo-N-[4-(3,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2276030
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-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 18224890
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]furan-3-carboxamide
CID 18102185
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
3-bromo-N-[4-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20997530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide (CID 21001945) is 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide is CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccc(Br)cc4)sc3C)cc21.
What is the InChIKey of 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is MFYBPSRVYVPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O3S/c1-3-25-16-10-14(6-9-17(16)28-11-18(25)26)19-12(2)29-21(23-19)24-20(27)13-4-7-15(22)8-5-13/h4-10H,3,11H2,1-2H3,(H,23,24,27).
What are the key properties of 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide?
4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 472.36 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 21001945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).