(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

C23H26N4O3S — CID 56579428

IUPAC(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
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-3-15-30-19-8-6-17(16-20(19)29-2)7-9-21(28)26-11-13-27(14-12-26)23-25-18-5-4-10-24-22(18)31-23/h4-10,16H,3,11-15H2,1-2H3/b9-7+
InChIKeyMJPIILYBZUKSKF-VQHVLOKHSA-N
MW438.55 g/mol
LogP3.85
Rot. Bonds7

About (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

(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 (PubChem CID 56579428) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56579428
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(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
SMILESCCCOc1ccc(/C=C/C(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1OC
InChIInChI=1S/C23H26N4O3S/c1-3-15-30-19-8-6-17(16-20(19)29-2)7-9-21(28)26-11-13-27(14-12-26)23-25-18-5-4-10-24-22(18)31-23/h4-10,16H,3,11-15H2,1-2H3/b9-7+
InChIKeyMJPIILYBZUKSKF-VQHVLOKHSA-N
XLogP3.85
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(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
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986
(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
(E)-3-(3-methoxy-4-propoxyphenyl)-1-[4-(3-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 55742942
(Z)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 43982506
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763833
N,N-diethyl-2-[4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 55446881
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(/C=C/C(=O)N2CCN(c3nc4cccnc4s3)CC2)cc1OC.
What is the InChIKey of (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?
The InChIKey is MJPIILYBZUKSKF-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-15-30-19-8-6-17(16-20(19)29-2)7-9-21(28)26-11-13-27(14-12-26)23-25-18-5-4-10-24-22(18)31-23/h4-10,16H,3,11-15H2,1-2H3/b9-7+.
What are the key properties of (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?
(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 has a molecular weight of 438.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56579428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).