6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one

C26H27N5O3S — CID 141402752

IUPAC6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(N3CC(NCC4C[C@H](c5ccc6c(c5)NC(=O)CS6)C(=O)N4)C3)c2c1
InChIInChI=1S/C26H27N5O3S/c1-34-18-3-4-21-20(10-18)23(6-7-27-21)31-12-17(13-31)28-11-16-9-19(26(33)29-16)15-2-5-24-22(8-15)30-25(32)14-35-24/h2-8,10,16-17,19,28H,9,11-14H2,1H3,(H,29,33)(H,30,32)/t16?,19-/m1/s1
InChIKeySBRRDIFHLPHEJO-LRTDYKAYSA-N
MW489.60 g/mol
LogP2.74
Rot. Bonds6

About 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one

6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one (PubChem CID 141402752) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one
PubChem CID141402752
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(N3CC(NCC4C[C@H](c5ccc6c(c5)NC(=O)CS6)C(=O)N4)C3)c2c1
InChIInChI=1S/C26H27N5O3S/c1-34-18-3-4-21-20(10-18)23(6-7-27-21)31-12-17(13-31)28-11-16-9-19(26(33)29-16)15-2-5-24-22(8-15)30-25(32)14-35-24/h2-8,10,16-17,19,28H,9,11-14H2,1H3,(H,29,33)(H,30,32)/t16?,19-/m1/s1
InChIKeySBRRDIFHLPHEJO-LRTDYKAYSA-N
XLogP2.74
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

5-[[[1-(6-methoxyquinolin-4-yl)pyrrolidin-3-yl]amino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954550
6-[[[2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 11948423
(5R)-5-[[[(3R)-1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 25096186
(3S)-1-(6-methoxyquinolin-4-yl)-N-methylpyrrolidin-3-amine
CID 66954288
7-fluoro-N-[1-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 11948339
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
6-[[[4-hydroxy-4-[1-[(6-methoxyquinolin-4-yl)amino]ethenyl]cyclohexyl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 89311861
[(4R)-5-oxo-4-(3-oxo-4H-1,4-benzothiazin-6-yl)pyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 141402792
(5R)-5-[[[(3S,4S)-4-hydroxy-1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]methylamino]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954089
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
(5S)-5-[[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66954528
ethyl (3S,4R)-1-(6-methoxy-1,5-naphthyridin-4-yl)-4-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methylamino]pyrrolidine-3-carboxylate
CID 66954516

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one (CID 141402752) is 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(N3CC(NCC4C[C@H](c5ccc6c(c5)NC(=O)CS6)C(=O)N4)C3)c2c1.
What is the InChIKey of 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one?
The InChIKey is SBRRDIFHLPHEJO-LRTDYKAYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-34-18-3-4-21-20(10-18)23(6-7-27-21)31-12-17(13-31)28-11-16-9-19(26(33)29-16)15-2-5-24-22(8-15)30-25(32)14-35-24/h2-8,10,16-17,19,28H,9,11-14H2,1H3,(H,29,33)(H,30,32)/t16?,19-/m1/s1.
What are the key properties of 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one?
6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one has a molecular weight of 489.60 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-5-[[[1-(6-methoxyquinolin-4-yl)azetidin-3-yl]amino]methyl]-2-oxopyrrolidin-3-yl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 141402752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).