N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide

C21H24ClN3OS2 — CID 25319098

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C21H24ClN3OS2/c1-14-5-7-17(8-6-14)27-13-19(26)25(10-9-24(3)4)21-23-20-15(2)11-16(22)12-18(20)28-21/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyGZNBXUJQNQFLRK-UHFFFAOYSA-N
MW434.03 g/mol
LogP5.25
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 25319098) has the molecular formula C21H24ClN3OS2 and a molecular weight of 434.03 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide
PubChem CID25319098
Molecular FormulaC21H24ClN3OS2
Molecular Weight434.03 g/mol
Exact Mass433.10
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1
InChIInChI=1S/C21H24ClN3OS2/c1-14-5-7-17(8-6-14)27-13-19(26)25(10-9-24(3)4)21-23-20-15(2)11-16(22)12-18(20)28-21/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyGZNBXUJQNQFLRK-UHFFFAOYSA-N
XLogP5.25
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.03
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide
CID 43965607
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 25319102
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 43963085
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide
CID 43965624
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]butanamide
CID 43963100
N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 44927762
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44929130
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]acetamide;hydrochloride
CID 44927731
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)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44929116
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 43965625

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide (CID 25319098) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is GZNBXUJQNQFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS2/c1-14-5-7-17(8-6-14)27-13-19(26)25(10-9-24(3)4)21-23-20-15(2)11-16(22)12-18(20)28-21/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 434.03 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 25319098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).