6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

C26H28N4O4S — CID 91351616

IUPAC6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCCC(NCc4ccc5c(c4)NC(=O)CS5)C3=O)c2c1
InChIInChI=1S/C26H28N4O4S/c1-34-17-5-6-20-19(12-17)18(8-9-27-20)23(31)14-30-10-2-3-21(26(30)33)28-13-16-4-7-24-22(11-16)29-25(32)15-35-24/h4-9,11-12,21,23,28,31H,2-3,10,13-15H2,1H3,(H,29,32)/t21?,23-/m0/s1
InChIKeyNYCARHPHDCDZME-YANBTOMASA-N
MW492.60 g/mol
LogP3.10
Rot. Bonds7

About 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 91351616) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID91351616
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCCC(NCc4ccc5c(c4)NC(=O)CS5)C3=O)c2c1
InChIInChI=1S/C26H28N4O4S/c1-34-17-5-6-20-19(12-17)18(8-9-27-20)23(31)14-30-10-2-3-21(26(30)33)28-13-16-4-7-24-22(11-16)29-25(32)15-35-24/h4-9,11-12,21,23,28,31H,2-3,10,13-15H2,1H3,(H,29,32)/t21?,23-/m0/s1
InChIKeyNYCARHPHDCDZME-YANBTOMASA-N
XLogP3.10
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

7-[[[(3R,4R)-3-fluoro-1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 10152299
8-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 24775178
6-[[[3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68566180
3-(dibenzylamino)-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-2-one
CID 68565740
7-fluoro-6-[[[(3S,4R)-3-fluoro-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 68568040
6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 11948423
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide
CID 10188205
6-[[[1-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 86730703
7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 59626865
2-[(3S)-3-[(2,1,3-benzothiadiazol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603132
ethane;7-fluoro-6-[[[1-[2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 143437106

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one (CID 91351616) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc([C@@H](O)CN3CCCC(NCc4ccc5c(c4)NC(=O)CS5)C3=O)c2c1.
What is the InChIKey of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is NYCARHPHDCDZME-YANBTOMASA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-34-17-5-6-20-19(12-17)18(8-9-27-20)23(31)14-30-10-2-3-21(26(30)33)28-13-16-4-7-24-22(11-16)29-25(32)15-35-24/h4-9,11-12,21,23,28,31H,2-3,10,13-15H2,1H3,(H,29,32)/t21?,23-/m0/s1.
What are the key properties of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 492.60 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]-2-oxopiperidin-3-yl]amino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 91351616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).