7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one

C16H14BrN5O2S — CID 167823025

IUPAC7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1cc(-c2csc(CNc3cc(Br)cc4c3NC(=O)CO4)n2)cn1
InChIInChI=1S/C16H14BrN5O2S/c1-22-6-9(4-19-22)12-8-25-15(20-12)5-18-11-2-10(17)3-13-16(11)21-14(23)7-24-13/h2-4,6,8,18H,5,7H2,1H3,(H,21,23)
InChIKeyULPICEPZMIWAKM-UHFFFAOYSA-N
MW420.29 g/mol
LogP3.25
Rot. Bonds4

About 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one

7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 167823025) has the molecular formula C16H14BrN5O2S and a molecular weight of 420.29 g/mol. Its IUPAC name is 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID167823025
Molecular FormulaC16H14BrN5O2S
Molecular Weight420.29 g/mol
Exact Mass419.01
IUPAC Name7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one
SMILESCn1cc(-c2csc(CNc3cc(Br)cc4c3NC(=O)CO4)n2)cn1
InChIInChI=1S/C16H14BrN5O2S/c1-22-6-9(4-19-22)12-8-25-15(20-12)5-18-11-2-10(17)3-13-16(11)21-14(23)7-24-13/h2-4,6,8,18H,5,7H2,1H3,(H,21,23)
InChIKeyULPICEPZMIWAKM-UHFFFAOYSA-N
XLogP3.25
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one (CID 167823025) is 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one is Cn1cc(-c2csc(CNc3cc(Br)cc4c3NC(=O)CO4)n2)cn1.
What is the InChIKey of 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ULPICEPZMIWAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O2S/c1-22-6-9(4-19-22)12-8-25-15(20-12)5-18-11-2-10(17)3-13-16(11)21-14(23)7-24-13/h2-4,6,8,18H,5,7H2,1H3,(H,21,23).
What are the key properties of 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one?
7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 420.29 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167823025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).