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

C26H28N4O3S — CID 10457700

IUPACN-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1
InChIInChI=1S/C26H28N4O3S/c1-33-19-7-8-21-20(13-19)22(10-11-27-21)30-26(32)17-3-5-18(6-4-17)28-14-16-2-9-24-23(12-16)29-25(31)15-34-24/h2,7-13,17-18,28H,3-6,14-15H2,1H3,(H,29,31)(H,27,30,32)
InChIKeyLASPDBMDWYKLQC-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.57
Rot. Bonds6

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

N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide (PubChem CID 10457700) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide
PubChem CID10457700
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide
SMILESCOc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1
InChIInChI=1S/C26H28N4O3S/c1-33-19-7-8-21-20(13-19)22(10-11-27-21)30-26(32)17-3-5-18(6-4-17)28-14-16-2-9-24-23(12-16)29-25(31)15-34-24/h2,7-13,17-18,28H,3-6,14-15H2,1H3,(H,29,31)(H,27,30,32)
InChIKeyLASPDBMDWYKLQC-UHFFFAOYSA-N
XLogP4.57
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide (CID 10457700) is N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide is COc1ccc2nccc(NC(=O)C3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.
What is the InChIKey of N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is LASPDBMDWYKLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-33-19-7-8-21-20(13-19)22(10-11-27-21)30-26(32)17-3-5-18(6-4-17)28-14-16-2-9-24-23(12-16)29-25(31)15-34-24/h2,7-13,17-18,28H,3-6,14-15H2,1H3,(H,29,31)(H,27,30,32).
What are the key properties of N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide?
N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxyquinolin-4-yl)-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 10457700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).