(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C23H26ClN3O4S — CID 31882203

IUPAC(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN2CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-30-17-3-5-18(6-4-17)31-13-12-26-8-10-27(11-9-26)22(28)15-21-23(29)25-19-14-16(24)2-7-20(19)32-21/h2-7,14,21H,8-13,15H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyAUVFXPSLLPRIJU-NRFANRHFSA-N
MW476.00 g/mol
LogP3.37
Rot. Bonds7

About (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 31882203) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID31882203
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc(OCCN2CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-30-17-3-5-18(6-4-17)31-13-12-26-8-10-27(11-9-26)22(28)15-21-23(29)25-19-14-16(24)2-7-20(19)32-21/h2-7,14,21H,8-13,15H2,1H3,(H,25,29)/t21-/m0/s1
InChIKeyAUVFXPSLLPRIJU-NRFANRHFSA-N
XLogP3.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55954459
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123683
methyl 1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylate
CID 166219259
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-[2-(4-anilinopiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 71888077
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 31882203) is (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is COc1ccc(OCCN2CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)cc1.
What is the InChIKey of (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is AUVFXPSLLPRIJU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-30-17-3-5-18(6-4-17)31-13-12-26-8-10-27(11-9-26)22(28)15-21-23(29)25-19-14-16(24)2-7-20(19)32-21/h2-7,14,21H,8-13,15H2,1H3,(H,25,29)/t21-/m0/s1.
What are the key properties of (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 476.00 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 31882203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).