(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

C20H19ClN4OS — CID 56579427

IUPAC(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
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1Cl
InChIInChI=1S/C20H19ClN4OS/c1-14-4-5-15(13-16(14)21)6-7-18(26)24-9-11-25(12-10-24)20-23-17-3-2-8-22-19(17)27-20/h2-8,13H,9-12H2,1H3/b7-6+
InChIKeyZUBKIIUQMSWHIT-VOTSOKGWSA-N
MW398.92 g/mol
LogP4.02
Rot. Bonds3

About (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

(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 (PubChem CID 56579427) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56579427
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name(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
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1Cl
InChIInChI=1S/C20H19ClN4OS/c1-14-4-5-15(13-16(14)21)6-7-18(26)24-9-11-25(12-10-24)20-23-17-3-2-8-22-19(17)27-20/h2-8,13H,9-12H2,1H3/b7-6+
InChIKeyZUBKIIUQMSWHIT-VOTSOKGWSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.02
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)-3-(3-methoxy-4-propoxyphenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56579428
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 56535574
(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
[4-(3-chlorophenyl)piperazin-1-yl]-[1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl]methanone
CID 20951988
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9335253
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
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 56551398
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
3-(4-chlorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535604
cyclohexyl-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 53084442
2-(3,4-difluorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethanone
CID 56535635

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(/C=C/C(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1Cl.
What is the InChIKey of (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?
The InChIKey is ZUBKIIUQMSWHIT-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-14-4-5-15(13-16(14)21)6-7-18(26)24-9-11-25(12-10-24)20-23-17-3-2-8-22-19(17)27-20/h2-8,13H,9-12H2,1H3/b7-6+.
What are the key properties of (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?
(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 has a molecular weight of 398.92 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56579427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).