2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide

C20H16FN5O3S — CID 138632268

IUPAC2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide
SMILESN#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H16FN5O3S/c21-17-4-2-12(7-23-17)11-1-3-15-16(5-11)30-20(26-15)14(6-22)19(28)24-8-18(27)25-13-9-29-10-13/h1-5,7,13-14H,8-10H2,(H,24,28)(H,25,27)
InChIKeyXNXVLLZYFKJWLJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.74
Rot. Bonds6

About 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide

2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide (PubChem CID 138632268) has the molecular formula C20H16FN5O3S and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide
PubChem CID138632268
Molecular FormulaC20H16FN5O3S
Molecular Weight425.45 g/mol
Exact Mass425.10
IUPAC Name2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide
SMILESN#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIInChI=1S/C20H16FN5O3S/c21-17-4-2-12(7-23-17)11-1-3-15-16(5-11)30-20(26-15)14(6-22)19(28)24-8-18(27)25-13-9-29-10-13/h1-5,7,13-14H,8-10H2,(H,24,28)(H,25,27)
InChIKeyXNXVLLZYFKJWLJ-UHFFFAOYSA-N
XLogP1.74
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Propionamidopropanamide
CID 131750123
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961969
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 118226885
2-benzylsulfonyl-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118226924
US10173991, Example 57
CID 118226926
US10173991, Example 56
CID 122681886
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 132227197
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 138609447
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 138609489
US10173991, Example 377
CID 122682085
(2S)-N-[(1R)-1-cyclohexyl-2-(3-morpholin-4-ylpropanoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 164610049
N-(1-Cyanocyclopropyl)-2-(2-(6-phenylbenzo[d]thiazol-2-yl)acetamido)acetamide
CID 68221683

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide (CID 138632268) is 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide is N#CC(C(=O)NCC(=O)NC1COC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1.
What is the InChIKey of 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide?
The InChIKey is XNXVLLZYFKJWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S/c21-17-4-2-12(7-23-17)11-1-3-15-16(5-11)30-20(26-15)14(6-22)19(28)24-8-18(27)25-13-9-29-10-13/h1-5,7,13-14H,8-10H2,(H,24,28)(H,25,27).
What are the key properties of 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide?
2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide has a molecular weight of 425.45 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(oxetan-3-ylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 138632268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).