3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one

C21H29N5O3S — CID 110220124

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(C)n(CC(C)C(=O)N2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)n1
InChIInChI=1S/C21H29N5O3S/c1-14(13-26-16(3)12-15(2)23-26)21(27)25-10-8-17(9-11-25)20-22-18-6-4-5-7-19(18)30(28,29)24-20/h4-7,12,14,17,20,22,24H,8-11,13H2,1-3H3
InChIKeyWHYSAYYDRMZAOK-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.10
Rot. Bonds4

About 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 110220124) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one
PubChem CID110220124
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one
SMILESCc1cc(C)n(CC(C)C(=O)N2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)n1
InChIInChI=1S/C21H29N5O3S/c1-14(13-26-16(3)12-15(2)23-26)21(27)25-10-8-17(9-11-25)20-22-18-6-4-5-7-19(18)30(28,29)24-20/h4-7,12,14,17,20,22,24H,8-11,13H2,1-3H3
InChIKeyWHYSAYYDRMZAOK-UHFFFAOYSA-N
XLogP2.10
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one (CID 110220124) is 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one is Cc1cc(C)n(CC(C)C(=O)N2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is WHYSAYYDRMZAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(13-26-16(3)12-15(2)23-26)21(27)25-10-8-17(9-11-25)20-22-18-6-4-5-7-19(18)30(28,29)24-20/h4-7,12,14,17,20,22,24H,8-11,13H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 431.56 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110220124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).