(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

C19H23ClN2O2S — CID 99697094

IUPAC(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
SMILESO=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H23ClN2O2S/c20-13-7-8-16-14(10-13)21-19(24)17(25-16)11-18(23)22-9-3-5-12-4-1-2-6-15(12)22/h7-8,10,12,15,17H,1-6,9,11H2,(H,21,24)/t12-,15-,17-/m1/s1
InChIKeyFMRZGOSNQSUGEA-SRCQZFHVSA-N
MW378.93 g/mol
LogP4.32
Rot. Bonds2

About (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

(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 (PubChem CID 99697094) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99697094
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name(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
SMILESO=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C19H23ClN2O2S/c20-13-7-8-16-14(10-13)21-19(24)17(25-16)11-18(23)22-9-3-5-12-4-1-2-6-15(12)22/h7-8,10,12,15,17H,1-6,9,11H2,(H,21,24)/t12-,15-,17-/m1/s1
InChIKeyFMRZGOSNQSUGEA-SRCQZFHVSA-N
XLogP4.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 119631477
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
(2R)-6-chloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25388740
6-chloro-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17393034
(2R)-6-chloro-2-[2-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97009372
2-[1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177844
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
(2S)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 94145780
(2R)-6-chloro-2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 94145778
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
1-[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]-N-methylpiperidine-4-carboxamide
CID 55518192

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (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?
The InChIKey is FMRZGOSNQSUGEA-SRCQZFHVSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c20-13-7-8-16-14(10-13)21-19(24)17(25-16)11-18(23)22-9-3-5-12-4-1-2-6-15(12)22/h7-8,10,12,15,17H,1-6,9,11H2,(H,21,24)/t12-,15-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.93 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99697094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).