4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one

C28H32N4O5S — CID 3859485

IUPAC4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C28H32N4O5S/c1-35-22-14-19(15-23(36-2)27(22)37-3)16-31-13-10-29-28(31)20-8-11-30(12-9-20)25(33)17-32-21-6-4-5-7-24(21)38-18-26(32)34/h4-7,10,13-15,20H,8-9,11-12,16-18H2,1-3H3
InChIKeyHZLGUOQGTUQXDA-UHFFFAOYSA-N
MW536.65 g/mol
LogP3.80
Rot. Bonds8

About 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one

4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one (PubChem CID 3859485) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
PubChem CID3859485
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC Name4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C28H32N4O5S/c1-35-22-14-19(15-23(36-2)27(22)37-3)16-31-13-10-29-28(31)20-8-11-30(12-9-20)25(33)17-32-21-6-4-5-7-24(21)38-18-26(32)34/h4-7,10,13-15,20H,8-9,11-12,16-18H2,1-3H3
InChIKeyHZLGUOQGTUQXDA-UHFFFAOYSA-N
XLogP3.80
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one
CID 3860562
4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-2H-phthalazin-1-one
CID 3858869
3-(3-methylindol-1-yl)-1-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 3676591
(2,2-dichloro-1-methylcyclopropyl)-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3858871
4-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
2-[[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]methyl]-1,3-thiazole
CID 3676593
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 24620146
(3R)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125134556
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 120814461
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72861942

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 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) is 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one is COc1cc(Cn2ccnc2C2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
The InChIKey is HZLGUOQGTUQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-35-22-14-19(15-23(36-2)27(22)37-3)16-31-13-10-29-28(31)20-8-11-30(12-9-20)25(33)17-32-21-6-4-5-7-24(21)38-18-26(32)34/h4-7,10,13-15,20H,8-9,11-12,16-18H2,1-3H3.
What are the key properties of 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one?
4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one has a molecular weight of 536.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-[1-[(3,4,5-trimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]ethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 3859485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).