1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone

C21H25N5O3S2 — CID 52992891

IUPAC1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N5O3S2/c1-14-19(15(2)26(23-14)16-7-12-31(28,29)13-16)24-8-10-25(11-9-24)21(27)20-22-17-5-3-4-6-18(17)30-20/h3-6,16H,7-13H2,1-2H3
InChIKeyLILDIGKSYLEUHL-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.43
Rot. Bonds3

About 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone

1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (PubChem CID 52992891) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
PubChem CID52992891
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N5O3S2/c1-14-19(15(2)26(23-14)16-7-12-31(28,29)13-16)24-8-10-25(11-9-24)21(27)20-22-17-5-3-4-6-18(17)30-20/h3-6,16H,7-13H2,1-2H3
InChIKeyLILDIGKSYLEUHL-UHFFFAOYSA-N
XLogP2.43
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (CID 52992891) is 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)c2nc3ccccc3s2)CC1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The InChIKey is LILDIGKSYLEUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-14-19(15(2)26(23-14)16-7-12-31(28,29)13-16)24-8-10-25(11-9-24)21(27)20-22-17-5-3-4-6-18(17)30-20/h3-6,16H,7-13H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone has a molecular weight of 459.60 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 52992891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).