2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide

C14H18FN3O2S — CID 90605768

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)c1nc2c(F)cccc2s1
InChIInChI=1S/C14H18FN3O2S/c1-18(9-12(19)16-7-4-8-20-2)14-17-13-10(15)5-3-6-11(13)21-14/h3,5-6H,4,7-9H2,1-2H3,(H,16,19)
InChIKeyIOFYUQNOJADBPS-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.02
Rot. Bonds7

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide (PubChem CID 90605768) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
PubChem CID90605768
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(C)c1nc2c(F)cccc2s1
InChIInChI=1S/C14H18FN3O2S/c1-18(9-12(19)16-7-4-8-20-2)14-17-13-10(15)5-3-6-11(13)21-14/h3,5-6H,4,7-9H2,1-2H3,(H,16,19)
InChIKeyIOFYUQNOJADBPS-UHFFFAOYSA-N
XLogP2.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide (CID 90605768) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(C)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide?
The InChIKey is IOFYUQNOJADBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-18(9-12(19)16-7-4-8-20-2)14-17-13-10(15)5-3-6-11(13)21-14/h3,5-6H,4,7-9H2,1-2H3,(H,16,19).
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide has a molecular weight of 311.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 90605768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).