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

C24H29N3O3S2 — CID 29073122

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc12
InChIInChI=1S/C24H29N3O3S2/c1-18-9-10-20(29-2)22-23(18)32-24(25-22)27(12-6-11-26-13-15-30-16-14-26)21(28)17-31-19-7-4-3-5-8-19/h3-5,7-10H,6,11-17H2,1-2H3
InChIKeyJYGUOEXQOGXJEB-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.46
Rot. Bonds9

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

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide (PubChem CID 29073122) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
PubChem CID29073122
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
SMILESCOc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc12
InChIInChI=1S/C24H29N3O3S2/c1-18-9-10-20(29-2)22-23(18)32-24(25-22)27(12-6-11-26-13-15-30-16-14-26)21(28)17-31-19-7-4-3-5-8-19/h3-5,7-10H,6,11-17H2,1-2H3
InChIKeyJYGUOEXQOGXJEB-UHFFFAOYSA-N
XLogP4.46
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 18583395
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)propanamide;hydrochloride
CID 44937408
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073460
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138511
2-(benzotriazol-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046750
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenoxybenzamide
CID 43999597
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072776
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138448
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44933925
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-oxochromene-2-carboxamide
CID 43999580
3-chloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072973

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide (CID 29073122) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide is COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The InChIKey is JYGUOEXQOGXJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-18-9-10-20(29-2)22-23(18)32-24(25-22)27(12-6-11-26-13-15-30-16-14-26)21(28)17-31-19-7-4-3-5-8-19/h3-5,7-10H,6,11-17H2,1-2H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide has a molecular weight of 471.65 g/mol, XLogP of 4.46, 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)-2-phenylsulfanylacetamide is sourced from PubChem (CID 29073122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).