N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide

C22H20N4O2S — CID 58989956

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide
SMILESCc1nc(CONC(=O)c2ccccc2NCc2ccnc3ccccc23)cs1
InChIInChI=1S/C22H20N4O2S/c1-15-25-17(14-29-15)13-28-26-22(27)19-7-3-5-9-21(19)24-12-16-10-11-23-20-8-4-2-6-18(16)20/h2-11,14,24H,12-13H2,1H3,(H,26,27)
InChIKeyNRLFVSCRUVRKRT-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.47
Rot. Bonds7

About N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide

N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide (PubChem CID 58989956) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide
PubChem CID58989956
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide
SMILESCc1nc(CONC(=O)c2ccccc2NCc2ccnc3ccccc23)cs1
InChIInChI=1S/C22H20N4O2S/c1-15-25-17(14-29-15)13-28-26-22(27)19-7-3-5-9-21(19)24-12-16-10-11-23-20-8-4-2-6-18(16)20/h2-11,14,24H,12-13H2,1H3,(H,26,27)
InChIKeyNRLFVSCRUVRKRT-UHFFFAOYSA-N
XLogP4.47
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(pyridin-2-ylmethylamino)benzamide
CID 87281943
2-[(3-bromo-2-pyridinyl)methylamino]-N-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 87281975
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-quinolin-4-ylmethanamine
CID 63850720
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]quinoline-2-carboxylic acid
CID 63377198
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-quinolin-5-ylprop-2-enamide
CID 24594556
N-[(2-chlorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9401470
ethyl 2-(quinolin-4-ylmethylamino)acetate
CID 55251513
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
N-tert-butyl-3-(quinolin-4-ylmethylamino)thiophene-2-carbohydrazide
CID 91446836
2,5-dimethyl-N-(quinolin-4-ylmethyl)aniline
CID 63867018
2-ethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28781106

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide (CID 58989956) is N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide is Cc1nc(CONC(=O)c2ccccc2NCc2ccnc3ccccc23)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide?
The InChIKey is NRLFVSCRUVRKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-25-17(14-29-15)13-28-26-22(27)19-7-3-5-9-21(19)24-12-16-10-11-23-20-8-4-2-6-18(16)20/h2-11,14,24H,12-13H2,1H3,(H,26,27).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide?
N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide has a molecular weight of 404.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-(quinolin-4-ylmethylamino)benzamide is sourced from PubChem (CID 58989956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).