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

C23H29N3OS2 — CID 7577186

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C23H29N3OS2/c1-16-6-10-19(11-7-16)28-15-12-20(27)26(14-13-25(4)5)23-24-21-17(2)8-9-18(3)22(21)29-23/h6-11H,12-15H2,1-5H3
InChIKeyJFQXXPBOAWKOGY-UHFFFAOYSA-N
MW427.64 g/mol
LogP5.30
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 7577186) has the molecular formula C23H29N3OS2 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID7577186
Molecular FormulaC23H29N3OS2
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C23H29N3OS2/c1-16-6-10-19(11-7-16)28-15-12-20(27)26(14-13-25(4)5)23-24-21-17(2)8-9-18(3)22(21)29-23/h6-11H,12-15H2,1-5H3
InChIKeyJFQXXPBOAWKOGY-UHFFFAOYSA-N
XLogP5.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085597
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927743
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44937865
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 25319102
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 41026283
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085561
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41085601
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937574
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 43963085
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 41026442
N-[3-(dimethylamino)propyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931756

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 7577186) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is JFQXXPBOAWKOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS2/c1-16-6-10-19(11-7-16)28-15-12-20(27)26(14-13-25(4)5)23-24-21-17(2)8-9-18(3)22(21)29-23/h6-11H,12-15H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 427.64 g/mol, XLogP of 5.30, 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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 7577186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).