N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide

C17H15FN2OS — CID 124872171

IUPACN-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C17H15FN2OS/c1-2-4-15(21)19-13-5-3-6-14-16(13)20-17(22-14)11-7-9-12(18)10-8-11/h7-10,13H,3,5-6H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyVNEROUVWNKVJMU-ZDUSSCGKSA-N
MW314.39 g/mol
LogP3.47
Rot. Bonds2

About N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide

N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide (PubChem CID 124872171) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide
PubChem CID124872171
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC NameN-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C17H15FN2OS/c1-2-4-15(21)19-13-5-3-6-14-16(13)20-17(22-14)11-7-9-12(18)10-8-11/h7-10,13H,3,5-6H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyVNEROUVWNKVJMU-ZDUSSCGKSA-N
XLogP3.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide?
The IUPAC name of N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide (CID 124872171) is N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide.
What is the SMILES notation for N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide?
The canonical SMILES for N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide is CC#CC(=O)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21.
What is the InChIKey of N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide?
The InChIKey is VNEROUVWNKVJMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-2-4-15(21)19-13-5-3-6-14-16(13)20-17(22-14)11-7-9-12(18)10-8-11/h7-10,13H,3,5-6H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide?
N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide has a molecular weight of 314.39 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]but-2-ynamide is sourced from PubChem (CID 124872171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).