4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C21H25N5O2S2 — CID 45177143

IUPAC4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C21H25N5O2S2/c27-30(28,20-10-4-9-19-21(20)23-29-22-19)26-11-5-8-18(16-26)25-14-12-24(13-15-25)17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2
InChIKeyUIPVAGGYYVHTMN-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.67
Rot. Bonds4

About 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 45177143) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID45177143
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCCC(N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C21H25N5O2S2/c27-30(28,20-10-4-9-19-21(20)23-29-22-19)26-11-5-8-18(16-26)25-14-12-24(13-15-25)17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2
InChIKeyUIPVAGGYYVHTMN-UHFFFAOYSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 45177143) is 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCCC(N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is UIPVAGGYYVHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c27-30(28,20-10-4-9-19-21(20)23-29-22-19)26-11-5-8-18(16-26)25-14-12-24(13-15-25)17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2.
What are the key properties of 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 443.60 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 45177143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).