(E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

C25H29N3O3S — CID 46612671

IUPAC(E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C25H29N3O3S/c1-4-31-21-11-9-19(17-22(21)30-3)10-12-24(29)28-15-13-27(14-16-28)18(2)25-26-20-7-5-6-8-23(20)32-25/h5-12,17-18H,4,13-16H2,1-3H3/b12-10+
InChIKeySIQFUEUNPXETTL-ZRDIBKRKSA-N
MW451.59 g/mol
LogP4.62
Rot. Bonds7

About (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (PubChem CID 46612671) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
PubChem CID46612671
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C25H29N3O3S/c1-4-31-21-11-9-19(17-22(21)30-3)10-12-24(29)28-15-13-27(14-16-28)18(2)25-26-20-7-5-6-8-23(20)32-25/h5-12,17-18H,4,13-16H2,1-3H3/b12-10+
InChIKeySIQFUEUNPXETTL-ZRDIBKRKSA-N
XLogP4.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxy-3-methoxyphenyl)-1-(4-quinoxalin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108763986
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763847
(Z)-3-(3,4-dimethoxyphenyl)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982467
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methylacetamide
CID 9468770
4-chloro-1-[4-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]butan-1-one
CID 162351641
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(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
ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46492355

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one (CID 46612671) is (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(C(C)c3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is SIQFUEUNPXETTL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-4-31-21-11-9-19(17-22(21)30-3)10-12-24(29)28-15-13-27(14-16-28)18(2)25-26-20-7-5-6-8-23(20)32-25/h5-12,17-18H,4,13-16H2,1-3H3/b12-10+.
What are the key properties of (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 451.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46612671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).