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

C22H23N5O2S — CID 46926685

IUPAC2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCN(c4nc(-c5ccccc5)ns4)CC3)cc2NC1=O
InChIInChI=1S/C22H23N5O2S/c1-15-21(28)23-18-13-16(7-8-19(18)29-15)14-26-9-11-27(12-10-26)22-24-20(25-30-22)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,28)
InChIKeyUMMYKRPKLYPLBH-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.25
Rot. Bonds4

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

2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46926685) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID46926685
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN3CCN(c4nc(-c5ccccc5)ns4)CC3)cc2NC1=O
InChIInChI=1S/C22H23N5O2S/c1-15-21(28)23-18-13-16(7-8-19(18)29-15)14-26-9-11-27(12-10-26)22-24-20(25-30-22)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,28)
InChIKeyUMMYKRPKLYPLBH-UHFFFAOYSA-N
XLogP3.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 46926685) is 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN3CCN(c4nc(-c5ccccc5)ns4)CC3)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UMMYKRPKLYPLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-21(28)23-18-13-16(7-8-19(18)29-15)14-26-9-11-27(12-10-26)22-24-20(25-30-22)17-5-3-2-4-6-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,28).
What are the key properties of 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 421.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46926685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).