2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C23H27FN4O2S — CID 53188335

IUPAC2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1
InChIInChI=1S/C23H27FN4O2S/c24-17-5-7-18(8-6-17)25-21(29)16-4-9-19-20(14-16)31-23(26-19)28-12-10-27(11-13-28)22(30)15-2-1-3-15/h5-8,15-16H,1-4,9-14H2,(H,25,29)
InChIKeySTFSOWBHIHBCKO-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.47
Rot. Bonds4

About 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188335) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188335
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1
InChIInChI=1S/C23H27FN4O2S/c24-17-5-7-18(8-6-17)25-21(29)16-4-9-19-20(14-16)31-23(26-19)28-12-10-27(11-13-28)22(30)15-2-1-3-15/h5-8,15-16H,1-4,9-14H2,(H,25,29)
InChIKeySTFSOWBHIHBCKO-UHFFFAOYSA-N
XLogP3.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188335) is 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc(F)cc1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1.
What is the InChIKey of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is STFSOWBHIHBCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c24-17-5-7-18(8-6-17)25-21(29)16-4-9-19-20(14-16)31-23(26-19)28-12-10-27(11-13-28)22(30)15-2-1-3-15/h5-8,15-16H,1-4,9-14H2,(H,25,29).
What are the key properties of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).