4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one

C24H26N4O2S2 — CID 3860562

IUPAC4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccccc21)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C24H26N4O2S2/c29-22(15-28-20-3-1-2-4-21(20)32-17-23(28)30)26-11-6-19(7-12-26)24-25-9-13-27(24)10-5-18-8-14-31-16-18/h1-4,8-9,13-14,16,19H,5-7,10-12,15,17H2
InChIKeyVDWJCISGPJCCCL-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.03
Rot. Bonds6

About 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one

4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one (PubChem CID 3860562) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
PubChem CID3860562
Molecular FormulaC24H26N4O2S2
Molecular Weight466.63 g/mol
Exact Mass466.15
IUPAC Name4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
SMILESO=C(CN1C(=O)CSc2ccccc21)N1CCC(c2nccn2CCc2ccsc2)CC1
InChIInChI=1S/C24H26N4O2S2/c29-22(15-28-20-3-1-2-4-21(20)32-17-23(28)30)26-11-6-19(7-12-26)24-25-9-13-27(24)10-5-18-8-14-31-16-18/h1-4,8-9,13-14,16,19H,5-7,10-12,15,17H2
InChIKeyVDWJCISGPJCCCL-UHFFFAOYSA-N
XLogP4.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3859485
1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 3860565
5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
CID 3860287
(4,5-dimethylfuran-2-yl)-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3861981
[1-(4-chlorophenyl)cyclopropyl]-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 3876045
N-(1-adamantyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3806297
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
4-[2-oxo-2-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3829623
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one (CID 3860562) is 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one is O=C(CN1C(=O)CSc2ccccc21)N1CCC(c2nccn2CCc2ccsc2)CC1.
What is the InChIKey of 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The InChIKey is VDWJCISGPJCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c29-22(15-28-20-3-1-2-4-21(20)32-17-23(28)30)26-11-6-19(7-12-26)24-25-9-13-27(24)10-5-18-8-14-31-16-18/h1-4,8-9,13-14,16,19H,5-7,10-12,15,17H2.
What are the key properties of 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one has a molecular weight of 466.63 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3860562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).