6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one

C26H31N5O3S — CID 58989647

IUPAC6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1cnc2cccc(C(O)CN3CCCC(CNCc4ccc5c(c4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C26H31N5O3S/c1-34-25-13-28-20-6-2-5-19(26(20)30-25)22(32)15-31-9-3-4-18(14-31)12-27-11-17-7-8-23-21(10-17)29-24(33)16-35-23/h2,5-8,10,13,18,22,27,32H,3-4,9,11-12,14-16H2,1H3,(H,29,33)
InChIKeyJWOSOOCDTRPARH-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.22
Rot. Bonds8

About 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one

6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 58989647) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID58989647
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1cnc2cccc(C(O)CN3CCCC(CNCc4ccc5c(c4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C26H31N5O3S/c1-34-25-13-28-20-6-2-5-19(26(20)30-25)22(32)15-31-9-3-4-18(14-31)12-27-11-17-7-8-23-21(10-17)29-24(33)16-35-23/h2,5-8,10,13,18,22,27,32H,3-4,9,11-12,14-16H2,1H3,(H,29,33)
InChIKeyJWOSOOCDTRPARH-UHFFFAOYSA-N
XLogP3.22
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989635
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
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 58989612
7-[[[1-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[3,4-b][1,4]thiazin-2-one
CID 10277506
6-[[[(2S)-4-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 59003254
6-[[[(2R)-4-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
CID 59003262
5-[[4-hydroxy-4-[(S)-hydroxy-(3-methoxyquinoxalin-5-yl)methyl]piperidin-1-yl]methyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
CID 66751853
6-[[[8-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989649
6-[[[4-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989584
2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(2-methoxyquinolin-8-yl)ethanol
CID 58989684
N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide
CID 58989629
[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-4-yl]carbamic acid
CID 69063193

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one (CID 58989647) is 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one is COc1cnc2cccc(C(O)CN3CCCC(CNCc4ccc5c(c4)NC(=O)CS5)C3)c2n1.
What is the InChIKey of 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is JWOSOOCDTRPARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-34-25-13-28-20-6-2-5-19(26(20)30-25)22(32)15-31-9-3-4-18(14-31)12-27-11-17-7-8-23-21(10-17)29-24(33)16-35-23/h2,5-8,10,13,18,22,27,32H,3-4,9,11-12,14-16H2,1H3,(H,29,33).
What are the key properties of 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 493.63 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 58989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).