5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide

C21H23FN2O2S — CID 78800940

IUPAC5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
SMILESCOc1ccc(CN(C)C(=O)CCCCc2nc3ccccc3s2)cc1F
InChIInChI=1S/C21H23FN2O2S/c1-24(14-15-11-12-18(26-2)16(22)13-15)21(25)10-6-5-9-20-23-17-7-3-4-8-19(17)27-20/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3
InChIKeyCTBRKGMPBOWJHF-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.82
Rot. Bonds8

About 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide

5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide (PubChem CID 78800940) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
PubChem CID78800940
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
SMILESCOc1ccc(CN(C)C(=O)CCCCc2nc3ccccc3s2)cc1F
InChIInChI=1S/C21H23FN2O2S/c1-24(14-15-11-12-18(26-2)16(22)13-15)21(25)10-6-5-9-20-23-17-7-3-4-8-19(17)27-20/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3
InChIKeyCTBRKGMPBOWJHF-UHFFFAOYSA-N
XLogP4.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 17417504
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 112761133
(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 9048224
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8907407
4-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]butanamide
CID 33078927
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methoxy-N,N-dimethylbenzamide
CID 55892689
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 17489631
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 17496098
3-(1,3-benzothiazol-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 78771008
N-(3-amino-4-methoxyphenyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 119418973

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide (CID 78800940) is 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide is COc1ccc(CN(C)C(=O)CCCCc2nc3ccccc3s2)cc1F.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide?
The InChIKey is CTBRKGMPBOWJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-24(14-15-11-12-18(26-2)16(22)13-15)21(25)10-6-5-9-20-23-17-7-3-4-8-19(17)27-20/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide?
5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide has a molecular weight of 386.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide is sourced from PubChem (CID 78800940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).