(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide

C21H18N4OS — CID 98662400

IUPAC(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C\c1cnc2ccccc2n1
InChIInChI=1S/C21H18N4OS/c1-14(21-24-18-9-5-6-10-19(18)27-21)25(2)20(26)12-11-15-13-22-16-7-3-4-8-17(16)23-15/h3-14H,1-2H3/b12-11-/t14-/m0/s1
InChIKeyVZKGTFPCWWYTPK-NYHXXUGCSA-N
MW374.47 g/mol
LogP4.47
Rot. Bonds4

About (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide

(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 98662400) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
PubChem CID98662400
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C\c1cnc2ccccc2n1
InChIInChI=1S/C21H18N4OS/c1-14(21-24-18-9-5-6-10-19(18)27-21)25(2)20(26)12-11-15-13-22-16-7-3-4-8-17(16)23-15/h3-14H,1-2H3/b12-11-/t14-/m0/s1
InChIKeyVZKGTFPCWWYTPK-NYHXXUGCSA-N
XLogP4.47
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
CID 9469368
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 40844535
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
CID 9262345
(2S)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-phenylsulfanylpropanamide
CID 9468945
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 9469055
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylpentanamide;dihydrochloride
CID 120564311
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(2-methylphenoxy)acetamide
CID 9415667

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide (CID 98662400) is (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C\c1cnc2ccccc2n1.
What is the InChIKey of (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is VZKGTFPCWWYTPK-NYHXXUGCSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-14(21-24-18-9-5-6-10-19(18)27-21)25(2)20(26)12-11-15-13-22-16-7-3-4-8-17(16)23-15/h3-14H,1-2H3/b12-11-/t14-/m0/s1.
What are the key properties of (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide?
(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 374.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 98662400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).