(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide

C21H21N5O2S — CID 56551464

IUPAC(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)N1CCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C21H21N5O2S/c27-18(9-8-16-5-2-1-3-6-16)23-15-19(28)25-11-13-26(14-12-25)21-24-17-7-4-10-22-20(17)29-21/h1-10H,11-15H2,(H,23,27)/b9-8+
InChIKeyFTJCERPQPWPJLB-CMDGGOBGSA-N
MW407.50 g/mol
LogP2.17
Rot. Bonds5

About (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide

(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 56551464) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID56551464
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)N1CCN(c2nc3cccnc3s2)CC1
InChIInChI=1S/C21H21N5O2S/c27-18(9-8-16-5-2-1-3-6-16)23-15-19(28)25-11-13-26(14-12-25)21-24-17-7-4-10-22-20(17)29-21/h1-10H,11-15H2,(H,23,27)/b9-8+
InChIKeyFTJCERPQPWPJLB-CMDGGOBGSA-N
XLogP2.17
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-N-(4-phenylbutan-2-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084555
(E)-3-(3-chloro-4-methylphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579427
ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
CID 95073065
1-(4-cyclohexylpiperazin-1-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 53084531
1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
3-(4-chlorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535604
5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one
CID 56551585
N-(1-benzylpiperidin-4-yl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084551
N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084504
cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 53084442
(E)-N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9155049

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 56551464) is (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC(=O)N1CCN(c2nc3cccnc3s2)CC1.
What is the InChIKey of (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is FTJCERPQPWPJLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-18(9-8-16-5-2-1-3-6-16)23-15-19(28)25-11-13-26(14-12-25)21-24-17-7-4-10-22-20(17)29-21/h1-10H,11-15H2,(H,23,27)/b9-8+.
What are the key properties of (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 407.50 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 56551464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).