2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

C23H23N3O3S — CID 9488148

IUPAC2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H23N3O3S/c24-21(27)15-29-18-8-5-16(6-9-18)7-10-22(28)26-13-11-17(12-14-26)23-25-19-3-1-2-4-20(19)30-23/h1-10,17H,11-15H2,(H2,24,27)/b10-7+
InChIKeyDOTNNFBNLLNKIU-JXMROGBWSA-N
MW421.52 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide

2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (PubChem CID 9488148) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
PubChem CID9488148
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H23N3O3S/c24-21(27)15-29-18-8-5-16(6-9-18)7-10-22(28)26-13-11-17(12-14-26)23-25-19-3-1-2-4-20(19)30-23/h1-10,17H,11-15H2,(H2,24,27)/b10-7+
InChIKeyDOTNNFBNLLNKIU-JXMROGBWSA-N
XLogP3.58
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 46547250
2-[4-[(E)-3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 17466460
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-cyclopropylbenzenesulfonamide
CID 38964172
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 46488813
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9152667
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(3-ethylphenoxy)ethanone
CID 9218781
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 17463367
2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 134030137
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide (CID 9488148) is 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is NC(=O)COc1ccc(/C=C/C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
The InChIKey is DOTNNFBNLLNKIU-JXMROGBWSA-N. The full InChI is InChI=1S/C23H23N3O3S/c24-21(27)15-29-18-8-5-16(6-9-18)7-10-22(28)26-13-11-17(12-14-26)23-25-19-3-1-2-4-20(19)30-23/h1-10,17H,11-15H2,(H2,24,27)/b10-7+.
What are the key properties of 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide?
2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide has a molecular weight of 421.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide is sourced from PubChem (CID 9488148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).