4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide

C12H12F3N3OS — CID 60864153

IUPAC4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
SMILESNC(=O)CCCNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)7-3-4-9-8(6-7)18-11(20-9)17-5-1-2-10(16)19/h3-4,6H,1-2,5H2,(H2,16,19)(H,17,18)
InChIKeyJXIYMTCAUZYYIS-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.99
Rot. Bonds5

About 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide

4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide (PubChem CID 60864153) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
PubChem CID60864153
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
SMILESNC(=O)CCCNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)7-3-4-9-8(6-7)18-11(20-9)17-5-1-2-10(16)19/h3-4,6H,1-2,5H2,(H2,16,19)(H,17,18)
InChIKeyJXIYMTCAUZYYIS-UHFFFAOYSA-N
XLogP2.99
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide (CID 60864153) is 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide is NC(=O)CCCNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
The InChIKey is JXIYMTCAUZYYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)7-3-4-9-8(6-7)18-11(20-9)17-5-1-2-10(16)19/h3-4,6H,1-2,5H2,(H2,16,19)(H,17,18).
What are the key properties of 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide?
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide has a molecular weight of 303.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide is sourced from PubChem (CID 60864153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).