2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide

C20H27ClN4O3S — CID 42123683

IUPAC2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C20H27ClN4O3S/c1-3-24(4-2)19(27)13-23-7-9-25(10-8-23)18(26)12-17-20(28)22-15-11-14(21)5-6-16(15)29-17/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3,(H,22,28)/t17-/m0/s1
InChIKeyDJDZMMWIHATRJW-KRWDZBQOSA-N
MW438.98 g/mol
LogP2.16
Rot. Bonds6

About 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide

2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide (PubChem CID 42123683) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
PubChem CID42123683
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1
InChIInChI=1S/C20H27ClN4O3S/c1-3-24(4-2)19(27)13-23-7-9-25(10-8-23)18(26)12-17-20(28)22-15-11-14(21)5-6-16(15)29-17/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3,(H,22,28)/t17-/m0/s1
InChIKeyDJDZMMWIHATRJW-KRWDZBQOSA-N
XLogP2.16
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
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
(2S)-6-chloro-2-[2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 31882203
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
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-(2-morpholin-4-yl-2-oxoethyl)acetamide
CID 16613188
(2R)-2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 99697094
6-chloro-2-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]-4H-1,4-benzothiazin-3-one
CID 48689401
6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55518521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide (CID 42123683) is 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1.
What is the InChIKey of 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide?
The InChIKey is DJDZMMWIHATRJW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-3-24(4-2)19(27)13-23-7-9-25(10-8-23)18(26)12-17-20(28)22-15-11-14(21)5-6-16(15)29-17/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3,(H,22,28)/t17-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide?
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide has a molecular weight of 438.98 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 42123683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).