N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide

C22H24F3N5OS — CID 59251984

IUPACN-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide
SMILESNc1ncc(-c2ccc3nc(NC(=O)CCCN4CCCCC4)sc3c2)cc1C(F)(F)F
InChIInChI=1S/C22H24F3N5OS/c23-22(24,25)16-11-15(13-27-20(16)26)14-6-7-17-18(12-14)32-21(28-17)29-19(31)5-4-10-30-8-2-1-3-9-30/h6-7,11-13H,1-5,8-10H2,(H2,26,27)(H,28,29,31)
InChIKeyVQMLHFMJGLDRTH-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.16
Rot. Bonds6

About N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide

N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide (PubChem CID 59251984) has the molecular formula C22H24F3N5OS and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide
PubChem CID59251984
Molecular FormulaC22H24F3N5OS
Molecular Weight463.53 g/mol
Exact Mass463.17
IUPAC NameN-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide
SMILESNc1ncc(-c2ccc3nc(NC(=O)CCCN4CCCCC4)sc3c2)cc1C(F)(F)F
InChIInChI=1S/C22H24F3N5OS/c23-22(24,25)16-11-15(13-27-20(16)26)14-6-7-17-18(12-14)32-21(28-17)29-19(31)5-4-10-30-8-2-1-3-9-30/h6-7,11-13H,1-5,8-10H2,(H2,26,27)(H,28,29,31)
InChIKeyVQMLHFMJGLDRTH-UHFFFAOYSA-N
XLogP5.16
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide (CID 59251984) is N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide is Nc1ncc(-c2ccc3nc(NC(=O)CCCN4CCCCC4)sc3c2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is VQMLHFMJGLDRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5OS/c23-22(24,25)16-11-15(13-27-20(16)26)14-6-7-17-18(12-14)32-21(28-17)29-19(31)5-4-10-30-8-2-1-3-9-30/h6-7,11-13H,1-5,8-10H2,(H2,26,27)(H,28,29,31).
What are the key properties of N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide?
N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 463.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 59251984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).