N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide

C23H29N3O3S2 — CID 41348672

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C23H29N3O3S2/c1-25(2)14-8-15-26(20(27)13-16-30-17-9-6-5-7-10-17)23-24-21-18(28-3)11-12-19(29-4)22(21)31-23/h5-7,9-12H,8,13-16H2,1-4H3
InChIKeyGLEPITQVZVTUAA-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.78
Rot. Bonds11

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide (PubChem CID 41348672) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
PubChem CID41348672
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide
SMILESCOc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCSc3ccccc3)nc12
InChIInChI=1S/C23H29N3O3S2/c1-25(2)14-8-15-26(20(27)13-16-30-17-9-6-5-7-10-17)23-24-21-18(28-3)11-12-19(29-4)22(21)31-23/h5-7,9-12H,8,13-16H2,1-4H3
InChIKeyGLEPITQVZVTUAA-UHFFFAOYSA-N
XLogP4.78
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]propanamide;hydrochloride
CID 44931813
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937670
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 41085454
2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41026555
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937574
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325668
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide;hydrochloride
CID 44930922
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 7512310
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 43965171
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44932346
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026537
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide (CID 41348672) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CCSc3ccccc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide?
The InChIKey is GLEPITQVZVTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-25(2)14-8-15-26(20(27)13-16-30-17-9-6-5-7-10-17)23-24-21-18(28-3)11-12-19(29-4)22(21)31-23/h5-7,9-12H,8,13-16H2,1-4H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide has a molecular weight of 459.64 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 41348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).