3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide

C17H20FN3OS — CID 119776774

IUPAC3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide
SMILESCC(N)CC(=O)NC1CCCc2nc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C17H20FN3OS/c1-10(19)9-15(22)20-13-3-2-4-14-16(13)23-17(21-14)11-5-7-12(18)8-6-11/h5-8,10,13H,2-4,9,19H2,1H3,(H,20,22)
InChIKeyLGVAROAGUOYMDN-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.18
Rot. Bonds4

About 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide

3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide (PubChem CID 119776774) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide.

Molecular Properties

Compound Name3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide
PubChem CID119776774
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide
SMILESCC(N)CC(=O)NC1CCCc2nc(-c3ccc(F)cc3)sc21
InChIInChI=1S/C17H20FN3OS/c1-10(19)9-15(22)20-13-3-2-4-14-16(13)23-17(21-14)11-5-7-12(18)8-6-11/h5-8,10,13H,2-4,9,19H2,1H3,(H,20,22)
InChIKeyLGVAROAGUOYMDN-UHFFFAOYSA-N
XLogP3.18
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide?
The IUPAC name of 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide (CID 119776774) is 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide.
What is the SMILES notation for 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide?
The canonical SMILES for 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide is CC(N)CC(=O)NC1CCCc2nc(-c3ccc(F)cc3)sc21.
What is the InChIKey of 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide?
The InChIKey is LGVAROAGUOYMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-10(19)9-15(22)20-13-3-2-4-14-16(13)23-17(21-14)11-5-7-12(18)8-6-11/h5-8,10,13H,2-4,9,19H2,1H3,(H,20,22).
What are the key properties of 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide?
3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide has a molecular weight of 333.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]butanamide is sourced from PubChem (CID 119776774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).