4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

C17H23N3O3S — CID 95334203

IUPAC4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESC[C@H](O)CN1CCN(C(=O)CN2C(=O)CSc3ccccc32)CC1
InChIInChI=1S/C17H23N3O3S/c1-13(21)10-18-6-8-19(9-7-18)16(22)11-20-14-4-2-3-5-15(14)24-12-17(20)23/h2-5,13,21H,6-12H2,1H3/t13-/m0/s1
InChIKeyIVGDNDRJJMWVLS-ZDUSSCGKSA-N
MW349.46 g/mol
LogP0.65
Rot. Bonds4

About 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one

4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (PubChem CID 95334203) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
PubChem CID95334203
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
SMILESC[C@H](O)CN1CCN(C(=O)CN2C(=O)CSc3ccccc32)CC1
InChIInChI=1S/C17H23N3O3S/c1-13(21)10-18-6-8-19(9-7-18)16(22)11-20-14-4-2-3-5-15(14)24-12-17(20)23/h2-5,13,21H,6-12H2,1H3/t13-/m0/s1
InChIKeyIVGDNDRJJMWVLS-ZDUSSCGKSA-N
XLogP0.65
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 24620146
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
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-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 29210196
(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
4-[2-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 95590167
3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 56802451
(3S)-1-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119137272
N-butan-2-yl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]propanamide
CID 71936370

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one (CID 95334203) is 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is C[C@H](O)CN1CCN(C(=O)CN2C(=O)CSc3ccccc32)CC1.
What is the InChIKey of 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
The InChIKey is IVGDNDRJJMWVLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-13(21)10-18-6-8-19(9-7-18)16(22)11-20-14-4-2-3-5-15(14)24-12-17(20)23/h2-5,13,21H,6-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one?
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one has a molecular weight of 349.46 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 95334203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).