(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide

C22H22ClN3O3S — CID 34326072

IUPAC(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)C1
InChIInChI=1S/C22H22ClN3O3S/c23-15-8-9-18-17(11-15)25-22(29)19(30-18)12-20(27)26-10-4-5-14(13-26)21(28)24-16-6-2-1-3-7-16/h1-3,6-9,11,14,19H,4-5,10,12-13H2,(H,24,28)(H,25,29)/t14-,19+/m1/s1
InChIKeyGJCCAZQVQRNTSX-KUHUBIRLSA-N
MW443.96 g/mol
LogP4.02
Rot. Bonds4

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

(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 34326072) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide
PubChem CID34326072
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)C1
InChIInChI=1S/C22H22ClN3O3S/c23-15-8-9-18-17(11-15)25-22(29)19(30-18)12-20(27)26-10-4-5-14(13-26)21(28)24-16-6-2-1-3-7-16/h1-3,6-9,11,14,19H,4-5,10,12-13H2,(H,24,28)(H,25,29)/t14-,19+/m1/s1
InChIKeyGJCCAZQVQRNTSX-KUHUBIRLSA-N
XLogP4.02
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
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
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
1-(3-chlorobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 17394642
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one
CID 119631477
6-chloro-2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119622186
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-6-chloro-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119631476
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
(2R)-6-chloro-2-[2-oxo-2-[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 99808424

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide (CID 34326072) is (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)C1.
What is the InChIKey of (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is GJCCAZQVQRNTSX-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-15-8-9-18-17(11-15)25-22(29)19(30-18)12-20(27)26-10-4-5-14(13-26)21(28)24-16-6-2-1-3-7-16/h1-3,6-9,11,14,19H,4-5,10,12-13H2,(H,24,28)(H,25,29)/t14-,19+/m1/s1.
What are the key properties of (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide?
(3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 34326072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).