4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide

C19H19FN4O2S — CID 146477459

IUPAC4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide
SMILESNC/C(=C/CNF)COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19FN4O2S/c20-22-10-9-13(11-21)12-26-15-7-5-14(6-8-15)18(25)24-19-23-16-3-1-2-4-17(16)27-19/h1-9,22H,10-12,21H2,(H,23,24,25)/b13-9-
InChIKeyDGEQYOAFMINXMD-LCYFTJDESA-N
MW386.45 g/mol
LogP3.29
Rot. Bonds8

About 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide

4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide (PubChem CID 146477459) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide
PubChem CID146477459
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC Name4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide
SMILESNC/C(=C/CNF)COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H19FN4O2S/c20-22-10-9-13(11-21)12-26-15-7-5-14(6-8-15)18(25)24-19-23-16-3-1-2-4-17(16)27-19/h1-9,22H,10-12,21H2,(H,23,24,25)/b13-9-
InChIKeyDGEQYOAFMINXMD-LCYFTJDESA-N
XLogP3.29
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
N-(1,3-benzothiazol-2-yl)-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]benzamide
CID 35271562
N-(1,3-benzothiazol-2-yl)-4-(bromomethyl)benzamide
CID 102850815
N-[6-[[2-(4-chlorophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]benzamide
CID 46290875
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
N-(1,3-benzothiazol-2-yl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 35848386
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
4-amino-N-(1,3-benzothiazol-2-yl)-3,5-difluorobenzamide
CID 63187259
N-(1,3-benzothiazol-2-yl)-6-methoxypyridine-3-carboxamide
CID 17476486
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide (CID 146477459) is 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide is NC/C(=C/CNF)COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide?
The InChIKey is DGEQYOAFMINXMD-LCYFTJDESA-N. The full InChI is InChI=1S/C19H19FN4O2S/c20-22-10-9-13(11-21)12-26-15-7-5-14(6-8-15)18(25)24-19-23-16-3-1-2-4-17(16)27-19/h1-9,22H,10-12,21H2,(H,23,24,25)/b13-9-.
What are the key properties of 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide?
4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide has a molecular weight of 386.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(aminomethyl)-4-(fluoroamino)but-2-enoxy]-N-(1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 146477459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).