1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide

C23H26N4O3S — CID 86835892

IUPAC1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-17-22(18(2)27(25-17)16-19-7-4-3-5-8-19)23(28)24-20-9-6-10-21(15-20)26-11-13-31(29,30)14-12-26/h3-10,15H,11-14,16H2,1-2H3,(H,24,28)
InChIKeyMOHBCYGHGRHFIK-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.04
Rot. Bonds5

About 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 86835892) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID86835892
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-17-22(18(2)27(25-17)16-19-7-4-3-5-8-19)23(28)24-20-9-6-10-21(15-20)26-11-13-31(29,30)14-12-26/h3-10,15H,11-14,16H2,1-2H3,(H,24,28)
InChIKeyMOHBCYGHGRHFIK-UHFFFAOYSA-N
XLogP3.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide (CID 86835892) is 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is MOHBCYGHGRHFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-22(18(2)27(25-17)16-19-7-4-3-5-8-19)23(28)24-20-9-6-10-21(15-20)26-11-13-31(29,30)14-12-26/h3-10,15H,11-14,16H2,1-2H3,(H,24,28).
What are the key properties of 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 86835892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).