6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C18H22N4O2S — CID 21263917

IUPAC6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)sc1C
InChIInChI=1S/C18H22N4O2S/c1-12-13(2)25-18(19-12)22-7-5-21(6-8-22)10-14-3-4-16-15(9-14)20-17(23)11-24-16/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,23)
InChIKeyHYPGXKWWXBYXDB-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.41
Rot. Bonds3

About 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 21263917) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID21263917
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1nc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)sc1C
InChIInChI=1S/C18H22N4O2S/c1-12-13(2)25-18(19-12)22-7-5-21(6-8-22)10-14-3-4-16-15(9-14)20-17(23)11-24-16/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,23)
InChIKeyHYPGXKWWXBYXDB-UHFFFAOYSA-N
XLogP2.41
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 21263917) is 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1nc(N2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)sc1C.
What is the InChIKey of 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HYPGXKWWXBYXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-13(2)25-18(19-12)22-7-5-21(6-8-22)10-14-3-4-16-15(9-14)20-17(23)11-24-16/h3-4,9H,5-8,10-11H2,1-2H3,(H,20,23).
What are the key properties of 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 358.47 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 21263917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).