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

C25H34ClN3OS2 — CID 44927588

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)CCSc3ccc(C)cc3)sc2c1.Cl
InChIInChI=1S/C25H33N3OS2.ClH/c1-5-20-10-13-22-23(18-20)31-25(26-22)28(16-15-27(6-2)7-3)24(29)14-17-30-21-11-8-19(4)9-12-21;/h8-13,18H,5-7,14-17H2,1-4H3;1H
InChIKeyBBVFNROXLNXRCI-UHFFFAOYSA-N
MW492.15 g/mol
LogP6.45
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44927588) has the molecular formula C25H34ClN3OS2 and a molecular weight of 492.15 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID44927588
Molecular FormulaC25H34ClN3OS2
Molecular Weight492.15 g/mol
Exact Mass491.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)CCSc3ccc(C)cc3)sc2c1.Cl
InChIInChI=1S/C25H33N3OS2.ClH/c1-5-20-10-13-22-23(18-20)31-25(26-22)28(16-15-27(6-2)7-3)24(29)14-17-30-21-11-8-19(4)9-12-21;/h8-13,18H,5-7,14-17H2,1-4H3;1H
InChIKeyBBVFNROXLNXRCI-UHFFFAOYSA-N
XLogP6.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.15
LogP ≤ 56.45
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
CID 43962688
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 43962689
N-[2-(diethylamino)ethyl]-4-(4-methoxyphenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937615
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7577036
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320277
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-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 44937327
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44927930
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927668

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (CID 44927588) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is CCc1ccc2nc(N(CCN(CC)CC)C(=O)CCSc3ccc(C)cc3)sc2c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is BBVFNROXLNXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS2.ClH/c1-5-20-10-13-22-23(18-20)31-25(26-22)28(16-15-27(6-2)7-3)24(29)14-17-30-21-11-8-19(4)9-12-21;/h8-13,18H,5-7,14-17H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 492.15 g/mol, XLogP of 6.45, 11 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-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44927588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).