N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride

C24H32ClN3OS2 — CID 44927575

IUPACN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-5-26(6-2)14-15-27(24-25-21-12-9-19(4)17-22(21)30-24)23(28)13-16-29-20-10-7-18(3)8-11-20;/h7-12,17H,5-6,13-16H2,1-4H3;1H
InChIKeyBUZCQQYDVIBQON-UHFFFAOYSA-N
MW478.13 g/mol
LogP6.19
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44927575) has the molecular formula C24H32ClN3OS2 and a molecular weight of 478.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID44927575
Molecular FormulaC24H32ClN3OS2
Molecular Weight478.13 g/mol
Exact Mass477.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C24H31N3OS2.ClH/c1-5-26(6-2)14-15-27(24-25-21-12-9-19(4)17-22(21)30-24)23(28)13-16-29-20-10-7-18(3)8-11-20;/h7-12,17H,5-6,13-16H2,1-4H3;1H
InChIKeyBUZCQQYDVIBQON-UHFFFAOYSA-N
XLogP6.19
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.13
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927588
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 43962688
N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927649
N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937537
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927668
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(3-phenylsulfanylpropanoyl)amino]ethyl]azanium
CID 7208003
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931732
N-[2-(diethylamino)ethyl]-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide;hydrochloride
CID 44947446
N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44947700
N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026537
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7511183

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (CID 44927575) is N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is CCN(CC)CCN(C(=O)CCSc1ccc(C)cc1)c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is BUZCQQYDVIBQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2.ClH/c1-5-26(6-2)14-15-27(24-25-21-12-9-19(4)17-22(21)30-24)23(28)13-16-29-20-10-7-18(3)8-11-20;/h7-12,17H,5-6,13-16H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 478.13 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44927575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).