2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C25H30FN9OS — CID 137360557

IUPAC2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1nnnc1-c1cccc(NC(=O)c2cc3sc(N4CCN(C(C)(C)C)CC4)nc3cc2F)n1
InChIInChI=1S/C25H30FN9OS/c1-15(2)35-22(30-31-32-35)18-7-6-8-21(27-18)29-23(36)16-13-20-19(14-17(16)26)28-24(37-20)33-9-11-34(12-10-33)25(3,4)5/h6-8,13-15H,9-12H2,1-5H3,(H,27,29,36)
InChIKeyBTWZECCCOLFGBF-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.24
Rot. Bonds5

About 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 137360557) has the molecular formula C25H30FN9OS and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
PubChem CID137360557
Molecular FormulaC25H30FN9OS
Molecular Weight523.64 g/mol
Exact Mass523.23
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)n1nnnc1-c1cccc(NC(=O)c2cc3sc(N4CCN(C(C)(C)C)CC4)nc3cc2F)n1
InChIInChI=1S/C25H30FN9OS/c1-15(2)35-22(30-31-32-35)18-7-6-8-21(27-18)29-23(36)16-13-20-19(14-17(16)26)28-24(37-20)33-9-11-34(12-10-33)25(3,4)5/h6-8,13-15H,9-12H2,1-5H3,(H,27,29,36)
InChIKeyBTWZECCCOLFGBF-UHFFFAOYSA-N
XLogP4.24
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 137360557) is 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)n1nnnc1-c1cccc(NC(=O)c2cc3sc(N4CCN(C(C)(C)C)CC4)nc3cc2F)n1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is BTWZECCCOLFGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN9OS/c1-15(2)35-22(30-31-32-35)18-7-6-8-21(27-18)29-23(36)16-13-20-19(14-17(16)26)28-24(37-20)33-9-11-34(12-10-33)25(3,4)5/h6-8,13-15H,9-12H2,1-5H3,(H,27,29,36).
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?
2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-5-fluoro-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 137360557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).