N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

C23H27N3O3S2 — CID 29070177

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(SC)c3)nc2c1
InChIInChI=1S/C23H27N3O3S2/c1-28-18-7-8-21-20(16-18)24-23(31-21)26(10-4-9-25-11-13-29-14-12-25)22(27)17-5-3-6-19(15-17)30-2/h3,5-8,15-16H,4,9-14H2,1-2H3
InChIKeyLDAFEJCFOUXCRO-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.40
Rot. Bonds8

About N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29070177) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID29070177
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
SMILESCOc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(SC)c3)nc2c1
InChIInChI=1S/C23H27N3O3S2/c1-28-18-7-8-21-20(16-18)24-23(31-21)26(10-4-9-25-11-13-29-14-12-25)22(27)17-5-3-6-19(15-17)30-2/h3,5-8,15-16H,4,9-14H2,1-2H3
InChIKeyLDAFEJCFOUXCRO-UHFFFAOYSA-N
XLogP4.40
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16813090
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 7615588
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 16813093
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070055
N-(5-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29070020
3-butoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 25319384
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-propan-2-yloxybenzamide
CID 29070107
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899683
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 29070856
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159895
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44933125

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide (CID 29070177) is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3cccc(SC)c3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is LDAFEJCFOUXCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-28-18-7-8-21-20(16-18)24-23(31-21)26(10-4-9-25-11-13-29-14-12-25)22(27)17-5-3-6-19(15-17)30-2/h3,5-8,15-16H,4,9-14H2,1-2H3.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 457.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29070177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).