4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide

C17H19FN2OS — CID 110441669

IUPAC4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
SMILESO=C(NCCCc1nc2c(s1)CCCC2)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c18-13-9-7-12(8-10-13)17(21)19-11-3-6-16-20-14-4-1-2-5-15(14)22-16/h7-10H,1-6,11H2,(H,19,21)
InChIKeyJTDJZBSCLACSOA-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.52
Rot. Bonds5

About 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide

4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide (PubChem CID 110441669) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
PubChem CID110441669
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
SMILESO=C(NCCCc1nc2c(s1)CCCC2)c1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/c18-13-9-7-12(8-10-13)17(21)19-11-3-6-16-20-14-4-1-2-5-15(14)22-16/h7-10H,1-6,11H2,(H,19,21)
InChIKeyJTDJZBSCLACSOA-UHFFFAOYSA-N
XLogP3.52
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
CID 110442389
2-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrazole-3-carboxamide
CID 136522684
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119771916
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 56521457
2-hydroxy-4-methoxy-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 51135240
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
2-benzoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 51132681
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111875895

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide (CID 110441669) is 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide is O=C(NCCCc1nc2c(s1)CCCC2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide?
The InChIKey is JTDJZBSCLACSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c18-13-9-7-12(8-10-13)17(21)19-11-3-6-16-20-14-4-1-2-5-15(14)22-16/h7-10H,1-6,11H2,(H,19,21).
What are the key properties of 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide?
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide has a molecular weight of 318.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide is sourced from PubChem (CID 110441669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).