N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C23H24N4O2S — CID 8943850

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C23H24N4O2S/c1-15-18(16(2)27(26-15)14-17-8-4-3-5-9-17)13-24-22(28)12-21-23(29)25-19-10-6-7-11-20(19)30-21/h3-11,21H,12-14H2,1-2H3,(H,24,28)(H,25,29)/t21-/m1/s1
InChIKeyYFPKPXMMMZRSMQ-OAQYLSRUSA-N
MW420.54 g/mol
LogP3.67
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 8943850) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID8943850
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C23H24N4O2S/c1-15-18(16(2)27(26-15)14-17-8-4-3-5-9-17)13-24-22(28)12-21-23(29)25-19-10-6-7-11-20(19)30-21/h3-11,21H,12-14H2,1-2H3,(H,24,28)(H,25,29)/t21-/m1/s1
InChIKeyYFPKPXMMMZRSMQ-OAQYLSRUSA-N
XLogP3.67
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 8943850) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@H]1Sc2ccccc2NC1=O.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is YFPKPXMMMZRSMQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-18(16(2)27(26-15)14-17-8-4-3-5-9-17)13-24-22(28)12-21-23(29)25-19-10-6-7-11-20(19)30-21/h3-11,21H,12-14H2,1-2H3,(H,24,28)(H,25,29)/t21-/m1/s1.
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 8943850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).