2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

C15H16N6OS2 — CID 50962691

IUPAC2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(N2CCN(Cc3cccc4nsnc34)CC2)n1
InChIInChI=1S/C15H16N6OS2/c16-14(22)12-9-23-15(17-12)21-6-4-20(5-7-21)8-10-2-1-3-11-13(10)19-24-18-11/h1-3,9H,4-8H2,(H2,16,22)
InChIKeyOBWYUHPTSGFMJK-UHFFFAOYSA-N
MW360.47 g/mol
LogP1.57
Rot. Bonds4

About 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 50962691) has the molecular formula C15H16N6OS2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID50962691
Molecular FormulaC15H16N6OS2
Molecular Weight360.47 g/mol
Exact Mass360.08
IUPAC Name2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(N2CCN(Cc3cccc4nsnc34)CC2)n1
InChIInChI=1S/C15H16N6OS2/c16-14(22)12-9-23-15(17-12)21-6-4-20(5-7-21)8-10-2-1-3-11-13(10)19-24-18-11/h1-3,9H,4-8H2,(H2,16,22)
InChIKeyOBWYUHPTSGFMJK-UHFFFAOYSA-N
XLogP1.57
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide (CID 50962691) is 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is NC(=O)c1csc(N2CCN(Cc3cccc4nsnc34)CC2)n1.
What is the InChIKey of 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OBWYUHPTSGFMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS2/c16-14(22)12-9-23-15(17-12)21-6-4-20(5-7-21)8-10-2-1-3-11-13(10)19-24-18-11/h1-3,9H,4-8H2,(H2,16,22).
What are the key properties of 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide?
2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 360.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 50962691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).