N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride

C23H30ClN3OS2 — CID 44927743

IUPACN-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCc1ccc(SCCC(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-16-6-8-19(9-7-16)28-13-10-21(27)26(12-11-25(4)5)23-24-20-15-17(2)14-18(3)22(20)29-23;/h6-9,14-15H,10-13H2,1-5H3;1H
InChIKeyYWCAXJYBPHKJKO-UHFFFAOYSA-N
MW464.10 g/mol
LogP5.72
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (PubChem CID 44927743) has the molecular formula C23H30ClN3OS2 and a molecular weight of 464.10 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
PubChem CID44927743
Molecular FormulaC23H30ClN3OS2
Molecular Weight464.10 g/mol
Exact Mass463.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
SMILESCc1ccc(SCCC(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIInChI=1S/C23H29N3OS2.ClH/c1-16-6-8-19(9-7-16)28-13-10-21(27)26(12-11-25(4)5)23-24-20-15-17(2)14-18(3)22(20)29-23;/h6-9,14-15H,10-13H2,1-5H3;1H
InChIKeyYWCAXJYBPHKJKO-UHFFFAOYSA-N
XLogP5.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.10
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026442
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324681
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41324687
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937859
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7577186
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41117768
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)sulfanylbutanamide;hydrochloride
CID 44937759
N-[2-(diethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937660
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 25319102
N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931732

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride (CID 44927743) is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is Cc1ccc(SCCC(=O)N(CCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is YWCAXJYBPHKJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2.ClH/c1-16-6-8-19(9-7-16)28-13-10-21(27)26(12-11-25(4)5)23-24-20-15-17(2)14-18(3)22(20)29-23;/h6-9,14-15H,10-13H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 464.10 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 44927743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).