N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

C19H21BrN4O5S2 — CID 87486334

IUPACN-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)s1
InChIInChI=1S/C19H21BrN4O5S2/c1-11-17(30-18(21-11)22-12(2)25)31(27,28)23-7-5-15(6-8-23)24-16-4-3-14(20)9-13(16)10-29-19(24)26/h3-4,9,15H,5-8,10H2,1-2H3,(H,21,22,25)
InChIKeyWYYTYYMAGYPJJU-UHFFFAOYSA-N
MW529.44 g/mol
LogP3.48
Rot. Bonds4

About N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 87486334) has the molecular formula C19H21BrN4O5S2 and a molecular weight of 529.44 g/mol. Its IUPAC name is N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID87486334
Molecular FormulaC19H21BrN4O5S2
Molecular Weight529.44 g/mol
Exact Mass528.01
IUPAC NameN-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)s1
InChIInChI=1S/C19H21BrN4O5S2/c1-11-17(30-18(21-11)22-12(2)25)31(27,28)23-7-5-15(6-8-23)24-16-4-3-14(20)9-13(16)10-29-19(24)26/h3-4,9,15H,5-8,10H2,1-2H3,(H,21,22,25)
InChIKeyWYYTYYMAGYPJJU-UHFFFAOYSA-N
XLogP3.48
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
N-[4-methyl-5-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3676579
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
methyl 2-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylbenzoate
CID 58792761
CID 89244972
CID 89244972
6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792729
6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792897
methyl [3-[4-(6-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonylthiophen-2-yl] carbonate
CID 69028241
tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 70106573
6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 70093166
1-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792703

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (CID 87486334) is N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cc(Br)ccc43)CC2)s1.
What is the InChIKey of N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is WYYTYYMAGYPJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O5S2/c1-11-17(30-18(21-11)22-12(2)25)31(27,28)23-7-5-15(6-8-23)24-16-4-3-14(20)9-13(16)10-29-19(24)26/h3-4,9,15H,5-8,10H2,1-2H3,(H,21,22,25).
What are the key properties of N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 529.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87486334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).