(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

C20H20ClN3O3S — CID 99808424

IUPAC(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CC[C@H](OCc2ccncc2)C1
InChIInChI=1S/C20H20ClN3O3S/c21-14-1-2-17-16(9-14)23-20(26)18(28-17)10-19(25)24-8-5-15(11-24)27-12-13-3-6-22-7-4-13/h1-4,6-7,9,15,18H,5,8,10-12H2,(H,23,26)/t15-,18+/m0/s1
InChIKeyYLEBCBAENTWSJZ-MAUKXSAKSA-N
MW417.92 g/mol
LogP3.36
Rot. Bonds5

About (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one

(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 99808424) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
PubChem CID99808424
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CC[C@H](OCc2ccncc2)C1
InChIInChI=1S/C20H20ClN3O3S/c21-14-1-2-17-16(9-14)23-20(26)18(28-17)10-19(25)24-8-5-15(11-24)27-12-13-3-6-22-7-4-13/h1-4,6-7,9,15,18H,5,8,10-12H2,(H,23,26)/t15-,18+/m0/s1
InChIKeyYLEBCBAENTWSJZ-MAUKXSAKSA-N
XLogP3.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-2-[2-oxo-2-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 102557325
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-(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
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
2-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 120819327
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone
CID 166301910
2-[4-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123683
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 (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one (CID 99808424) is (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is O=C1Nc2cc(Cl)ccc2S[C@@H]1CC(=O)N1CC[C@H](OCc2ccncc2)C1.
What is the InChIKey of (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is YLEBCBAENTWSJZ-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-14-1-2-17-16(9-14)23-20(26)18(28-17)10-19(25)24-8-5-15(11-24)27-12-13-3-6-22-7-4-13/h1-4,6-7,9,15,18H,5,8,10-12H2,(H,23,26)/t15-,18+/m0/s1.
What are the key properties of (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one?
(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 417.92 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 99808424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).