N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

C22H27N3O2S2 — CID 41026283

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCOc1cccc2sc(N(CCN(C)C)C(=O)CCSc3ccc(C)cc3)nc12
InChIInChI=1S/C22H27N3O2S2/c1-16-8-10-17(11-9-16)28-15-12-20(26)25(14-13-24(2)3)22-23-21-18(27-4)6-5-7-19(21)29-22/h5-11H,12-15H2,1-4H3
InChIKeyOSTKMDKZUKCTMJ-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.69
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 41026283) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID41026283
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCOc1cccc2sc(N(CCN(C)C)C(=O)CCSc3ccc(C)cc3)nc12
InChIInChI=1S/C22H27N3O2S2/c1-16-8-10-17(11-9-16)28-15-12-20(26)25(14-13-24(2)3)22-23-21-18(27-4)6-5-7-19(21)29-22/h5-11H,12-15H2,1-4H3
InChIKeyOSTKMDKZUKCTMJ-UHFFFAOYSA-N
XLogP4.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41343811
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931770
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085561
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7577186
N-[2-(dimethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937542
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937551
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937359
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 41026302

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 41026283) is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is COc1cccc2sc(N(CCN(C)C)C(=O)CCSc3ccc(C)cc3)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is OSTKMDKZUKCTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-16-8-10-17(11-9-16)28-15-12-20(26)25(14-13-24(2)3)22-23-21-18(27-4)6-5-7-19(21)29-22/h5-11H,12-15H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 429.61 g/mol, XLogP of 4.69, 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-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 41026283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).