(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C22H20FN3OS — CID 2677829

IUPAC(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H20FN3OS/c23-18-9-6-16(7-10-18)8-11-21(27)25-22-24-19-12-13-26(15-20(19)28-22)14-17-4-2-1-3-5-17/h1-11H,12-15H2,(H,24,25,27)/b11-8+
InChIKeyYJCSVTUZFVOFEO-DHZHZOJOSA-N
MW393.49 g/mol
LogP4.49
Rot. Bonds5

About (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 2677829) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID2677829
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H20FN3OS/c23-18-9-6-16(7-10-18)8-11-21(27)25-22-24-19-12-13-26(15-20(19)28-22)14-17-4-2-1-3-5-17/h1-11H,12-15H2,(H,24,25,27)/b11-8+
InChIKeyYJCSVTUZFVOFEO-DHZHZOJOSA-N
XLogP4.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-phenylprop-2-enamide
CID 44975887
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylacetamide;hydrochloride
CID 44827183
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-methylpropanamide
CID 2388197
(E)-3-(4-ethoxyphenyl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)prop-2-enamide
CID 78772916
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 17453392
1-cyclopentyl-3-[5-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529572
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 42153919
(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 108749924
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)furan-3-carboxamide
CID 17455381
2-amino-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-phenylpropanamide
CID 119828595
3-amino-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 119828628

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 2677829) is (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2.
What is the InChIKey of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YJCSVTUZFVOFEO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H20FN3OS/c23-18-9-6-16(7-10-18)8-11-21(27)25-22-24-19-12-13-26(15-20(19)28-22)14-17-4-2-1-3-5-17/h1-11H,12-15H2,(H,24,25,27)/b11-8+.
What are the key properties of (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2677829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).