N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

C22H27N3O3S — CID 7510999

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCOc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C22H27N3O3S/c1-16-10-11-18(27-4)20-21(16)29-22(23-20)25(14-13-24(2)3)19(26)12-15-28-17-8-6-5-7-9-17/h5-11H,12-15H2,1-4H3
InChIKeyCNMNMTRELUTESR-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.98
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (PubChem CID 7510999) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
PubChem CID7510999
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
SMILESCOc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCOc3ccccc3)nc12
InChIInChI=1S/C22H27N3O3S/c1-16-10-11-18(27-4)20-21(16)29-22(23-20)25(14-13-24(2)3)19(26)12-15-28-17-8-6-5-7-9-17/h5-11H,12-15H2,1-4H3
InChIKeyCNMNMTRELUTESR-UHFFFAOYSA-N
XLogP3.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenoxypropanamide
CID 41076366
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 41344629
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)propanamide
CID 18582193
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991
N-[2-(dimethylamino)ethyl]-3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7510985
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 7511073
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 8670540
2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41341184
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7512749
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide (CID 7510999) is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCOc3ccccc3)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
The InChIKey is CNMNMTRELUTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16-10-11-18(27-4)20-21(16)29-22(23-20)25(14-13-24(2)3)19(26)12-15-28-17-8-6-5-7-9-17/h5-11H,12-15H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide?
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide has a molecular weight of 413.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide is sourced from PubChem (CID 7510999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).