N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide

C23H18FN3O2S — CID 168965332

IUPACN-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1nc2ccc(OC)cc2s1
InChIInChI=1S/C23H18FN3O2S/c1-3-22(28)26-13-15-12-25-20(14-4-6-16(24)7-5-14)11-18(15)23-27-19-9-8-17(29-2)10-21(19)30-23/h3-12H,1,13H2,2H3,(H,26,28)
InChIKeyHWILDNCFLPKTGW-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.98
Rot. Bonds6

About N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide

N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 168965332) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID168965332
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC NameN-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1nc2ccc(OC)cc2s1
InChIInChI=1S/C23H18FN3O2S/c1-3-22(28)26-13-15-12-25-20(14-4-6-16(24)7-5-14)11-18(15)23-27-19-9-8-17(29-2)10-21(19)30-23/h3-12H,1,13H2,2H3,(H,26,28)
InChIKeyHWILDNCFLPKTGW-UHFFFAOYSA-N
XLogP4.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-fluorophenyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 168965218
2-(4-fluorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 16547554
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]acetamide
CID 118903042
6-[[3-[2-(4-fluorophenyl)-5-[(prop-2-enoylamino)methyl]-4-pyridinyl]pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 168964965
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpyrimidin-2-amine
CID 24804067
2-(4-fluorophenyl)-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262243
3-fluoro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenol
CID 136751643
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 122262823
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913
ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide (CID 168965332) is N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide is C=CC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1nc2ccc(OC)cc2s1.
What is the InChIKey of N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is HWILDNCFLPKTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-3-22(28)26-13-15-12-25-20(14-4-6-16(24)7-5-14)11-18(15)23-27-19-9-8-17(29-2)10-21(19)30-23/h3-12H,1,13H2,2H3,(H,26,28).
What are the key properties of N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide?
N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 419.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluorophenyl)-4-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 168965332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).