N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide

C29H31N3O4S — CID 43999597

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Oc4ccccc4)cc3)nc12
InChIInChI=1S/C29H31N3O4S/c1-21-9-14-25(34-2)26-27(21)37-29(30-26)32(16-6-15-31-17-19-35-20-18-31)28(33)22-10-12-24(13-11-22)36-23-7-4-3-5-8-23/h3-5,7-14H,6,15-20H2,1-2H3
InChIKeyNRIQQJJGBCQBHW-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.77
Rot. Bonds9

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide (PubChem CID 43999597) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
PubChem CID43999597
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Oc4ccccc4)cc3)nc12
InChIInChI=1S/C29H31N3O4S/c1-21-9-14-25(34-2)26-27(21)37-29(30-26)32(16-6-15-31-17-19-35-20-18-31)28(33)22-10-12-24(13-11-22)36-23-7-4-3-5-8-23/h3-5,7-14H,6,15-20H2,1-2H3
InChIKeyNRIQQJJGBCQBHW-UHFFFAOYSA-N
XLogP5.77
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999596
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581885
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786
4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999603
3-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072973
4-[ethyl(phenyl)sulfamoyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936656
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-pentoxybenzamide
CID 43999589
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44936593
3,4,5-triethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999599
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide (CID 43999597) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Oc4ccccc4)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide?
The InChIKey is NRIQQJJGBCQBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-21-9-14-25(34-2)26-27(21)37-29(30-26)32(16-6-15-31-17-19-35-20-18-31)28(33)22-10-12-24(13-11-22)36-23-7-4-3-5-8-23/h3-5,7-14H,6,15-20H2,1-2H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide has a molecular weight of 517.65 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide is sourced from PubChem (CID 43999597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).