2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C26H32N8OS — CID 138507433

IUPAC2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCN(C(C)(C)C)CC4)sc3c2)n1
InChIInChI=1S/C26H32N8OS/c1-17(2)34-16-27-31-23(34)20-7-6-8-22(28-20)30-24(35)18-9-10-19-21(15-18)36-25(29-19)32-11-13-33(14-12-32)26(3,4)5/h6-10,15-17H,11-14H2,1-5H3,(H,28,30,35)
InChIKeyVLESIDQSPVOPCZ-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.70
Rot. Bonds5

About 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 138507433) has the molecular formula C26H32N8OS and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID138507433
Molecular FormulaC26H32N8OS
Molecular Weight504.66 g/mol
Exact Mass504.24
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCN(C(C)(C)C)CC4)sc3c2)n1
InChIInChI=1S/C26H32N8OS/c1-17(2)34-16-27-31-23(34)20-7-6-8-22(28-20)30-24(35)18-9-10-19-21(15-18)36-25(29-19)32-11-13-33(14-12-32)26(3,4)5/h6-10,15-17H,11-14H2,1-5H3,(H,28,30,35)
InChIKeyVLESIDQSPVOPCZ-UHFFFAOYSA-N
XLogP4.70
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 138507433) is 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(N4CCN(C(C)(C)C)CC4)sc3c2)n1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is VLESIDQSPVOPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8OS/c1-17(2)34-16-27-31-23(34)20-7-6-8-22(28-20)30-24(35)18-9-10-19-21(15-18)36-25(29-19)32-11-13-33(14-12-32)26(3,4)5/h6-10,15-17H,11-14H2,1-5H3,(H,28,30,35).
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138507433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).