2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one

C24H25N5O3S — CID 16606409

IUPAC2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)C(C)S5)CC3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-15-3-5-17(6-4-15)22-26-21(32-27-22)14-28-9-11-29(12-10-28)24(31)18-7-8-20-19(13-18)25-23(30)16(2)33-20/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,30)
InChIKeyZOACULSYPGOFHT-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.44
Rot. Bonds4

About 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one

2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 16606409) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
PubChem CID16606409
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)C(C)S5)CC3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-15-3-5-17(6-4-15)22-26-21(32-27-22)14-28-9-11-29(12-10-28)24(31)18-7-8-20-19(13-18)25-23(30)16(2)33-20/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,30)
InChIKeyZOACULSYPGOFHT-UHFFFAOYSA-N
XLogP3.44
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 24611543
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 24611521
2-methyl-N-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 55652059
N-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 134042175
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
(3-fluoro-4-methylphenyl)-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 38220318
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55746589
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one (CID 16606409) is 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)C(C)S5)CC3)n2)cc1.
What is the InChIKey of 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is ZOACULSYPGOFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-15-3-5-17(6-4-15)22-26-21(32-27-22)14-28-9-11-29(12-10-28)24(31)18-7-8-20-19(13-18)25-23(30)16(2)33-20/h3-8,13,16H,9-12,14H2,1-2H3,(H,25,30).
What are the key properties of 2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one?
2-methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 463.56 g/mol, XLogP of 3.44, 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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 16606409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).