N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

C23H27N3O3S2 — CID 29138577

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC)cc3)nc12
InChIInChI=1S/C23H27N3O3S2/c1-16-4-9-19(28-2)20-21(16)31-23(24-20)26(11-10-25-12-14-29-15-13-25)22(27)17-5-7-18(30-3)8-6-17/h4-9H,10-15H2,1-3H3
InChIKeyQEFXXIJHMWTVQH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.31
Rot. Bonds7

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29138577) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29138577
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC)cc3)nc12
InChIInChI=1S/C23H27N3O3S2/c1-16-4-9-19(28-2)20-21(16)31-23(24-20)26(11-10-25-12-14-29-15-13-25)22(27)17-5-7-18(30-3)8-6-17/h4-9H,10-15H2,1-3H3
InChIKeyQEFXXIJHMWTVQH-UHFFFAOYSA-N
XLogP4.31
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138578
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072760
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583427
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 29138551
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44900464
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 43998339
5-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 18583436
4-cyano-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581885
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 18581881
4-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319784
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide (CID 29138577) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is QEFXXIJHMWTVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-16-4-9-19(28-2)20-21(16)31-23(24-20)26(11-10-25-12-14-29-15-13-25)22(27)17-5-7-18(30-3)8-6-17/h4-9H,10-15H2,1-3H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 457.62 g/mol, XLogP of 4.31, 7 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)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 29138577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).