N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide

C27H30N4O3S — CID 58989629

IUPACN-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide
SMILESCOc1cnc2cccc(NC(=O)C3CCCC(CNCc4ccc5c(c4)NC(=O)CS5)C3)c2c1
InChIInChI=1S/C27H30N4O3S/c1-34-20-12-21-22(29-15-20)6-3-7-23(21)31-27(33)19-5-2-4-17(10-19)13-28-14-18-8-9-25-24(11-18)30-26(32)16-35-25/h3,6-9,11-12,15,17,19,28H,2,4-5,10,13-14,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyYJZWWIJJKUFMHF-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.82
Rot. Bonds7

About N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide

N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 58989629) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide
PubChem CID58989629
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC NameN-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide
SMILESCOc1cnc2cccc(NC(=O)C3CCCC(CNCc4ccc5c(c4)NC(=O)CS5)C3)c2c1
InChIInChI=1S/C27H30N4O3S/c1-34-20-12-21-22(29-15-20)6-3-7-23(21)31-27(33)19-5-2-4-17(10-19)13-28-14-18-8-9-25-24(11-18)30-26(32)16-35-25/h3,6-9,11-12,15,17,19,28H,2,4-5,10,13-14,16H2,1H3,(H,30,32)(H,31,33)
InChIKeyYJZWWIJJKUFMHF-UHFFFAOYSA-N
XLogP4.82
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-N-(3-methoxyquinolin-5-yl)cyclohexane-1-carboxamide
CID 86224750
6-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
CID 58989647
3-(3-methoxyquinolin-5-yl)-N-[[(5R)-2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methyl]propanamide
CID 66737147
3-(3-methoxyquinolin-5-yl)-N-[[2-oxo-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-5-yl]methyl]propanamide
CID 66737148
N-[(4-methoxyphenyl)methyl]-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771492
3-[(3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549167
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
6-[[[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzothiazin-3-one
CID 69400957
methyl N-[(3-oxo-4H-1,4-benzothiazin-6-yl)methyl]carbamate
CID 110784769
6-[4-[2-(3-methoxyquinolin-5-yl)oxyethyl]piperazine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 59626864
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
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide (CID 58989629) is N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide is COc1cnc2cccc(NC(=O)C3CCCC(CNCc4ccc5c(c4)NC(=O)CS5)C3)c2c1.
What is the InChIKey of N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is YJZWWIJJKUFMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-34-20-12-21-22(29-15-20)6-3-7-23(21)31-27(33)19-5-2-4-17(10-19)13-28-14-18-8-9-25-24(11-18)30-26(32)16-35-25/h3,6-9,11-12,15,17,19,28H,2,4-5,10,13-14,16H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide?
N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyquinolin-5-yl)-3-[[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58989629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).