(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide

C25H27N5O5S — CID 10164462

IUPAC(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2nccc(NC(=O)[C@@]3(O)CCN(CCc4ccc5c(c4)NC(=O)CS5)C[C@@H]3O)c2n1
InChIInChI=1S/C25H27N5O5S/c1-35-22-5-3-16-23(29-22)17(6-9-26-16)28-24(33)25(34)8-11-30(13-20(25)31)10-7-15-2-4-19-18(12-15)27-21(32)14-36-19/h2-6,9,12,20,31,34H,7-8,10-11,13-14H2,1H3,(H,27,32)(H,26,28,33)/t20-,25+/m0/s1
InChIKeyRJRVGVGPDOPSFJ-NBGIEHNGSA-N
MW509.59 g/mol
LogP1.66
Rot. Bonds6

About (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide

(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide (PubChem CID 10164462) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide
PubChem CID10164462
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2nccc(NC(=O)[C@@]3(O)CCN(CCc4ccc5c(c4)NC(=O)CS5)C[C@@H]3O)c2n1
InChIInChI=1S/C25H27N5O5S/c1-35-22-5-3-16-23(29-22)17(6-9-26-16)28-24(33)25(34)8-11-30(13-20(25)31)10-7-15-2-4-19-18(12-15)27-21(32)14-36-19/h2-6,9,12,20,31,34H,7-8,10-11,13-14H2,1H3,(H,27,32)(H,26,28,33)/t20-,25+/m0/s1
InChIKeyRJRVGVGPDOPSFJ-NBGIEHNGSA-N
XLogP1.66
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

6-[2-[4-hydroxy-4-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 10184214
4-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide;oxalic acid
CID 159257059
6-[2-[4-[(6-methoxy-1,5-naphthyridin-4-yl)oxymethyl]piperidin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 10298523
6-[(cyclohexylamino)methyl]-4H-1,4-benzothiazin-3-one;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
CID 69377934
(4R)-N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexene-1-carboxamide
CID 91083502
N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-oxo-2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide;oxalic acid
CID 131726283
6-[[[1-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 68565786
1-hydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(6-oxo-5H-pyridazino[3,4-b][1,4]thiazin-3-yl)methylamino]cyclohexane-1-carboxamide
CID 10391068
N-[4-[1-[(6-methoxy-1,5-naphthyridin-4-yl)amino]ethenyl]cyclohexyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 89311873
6-[[[(3S,4R)-4-hydroxy-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 11705404
N-(6-methoxy-1,5-naphthyridin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyliminomethyl]cyclohexane-1-carboxamide
CID 152951766
3-(6-methoxy-1,5-naphthyridin-4-yl)-N-[[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methyl]prop-2-enamide
CID 66736403

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide (CID 10164462) is (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide is COc1ccc2nccc(NC(=O)[C@@]3(O)CCN(CCc4ccc5c(c4)NC(=O)CS5)C[C@@H]3O)c2n1.
What is the InChIKey of (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is RJRVGVGPDOPSFJ-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-35-22-5-3-16-23(29-22)17(6-9-26-16)28-24(33)25(34)8-11-30(13-20(25)31)10-7-15-2-4-19-18(12-15)27-21(32)14-36-19/h2-6,9,12,20,31,34H,7-8,10-11,13-14H2,1H3,(H,27,32)(H,26,28,33)/t20-,25+/m0/s1.
What are the key properties of (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide?
(3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 1.66, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-dihydroxy-N-(6-methoxy-1,5-naphthyridin-4-yl)-1-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 10164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).