N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride

C24H32ClN3OS — CID 44927539

IUPACN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
SMILESCc1cc(C)c(CC(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)c(C)c1.Cl
InChIInChI=1S/C24H31N3OS.ClH/c1-15-10-17(3)20(18(4)11-15)14-22(28)27(9-8-26(6)7)24-25-23-19(5)12-16(2)13-21(23)29-24;/h10-13H,8-9,14H2,1-7H3;1H
InChIKeyXJFFJFWYUPOPTL-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.40
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride (PubChem CID 44927539) has the molecular formula C24H32ClN3OS and a molecular weight of 446.06 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
PubChem CID44927539
Molecular FormulaC24H32ClN3OS
Molecular Weight446.06 g/mol
Exact Mass445.20
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
SMILESCc1cc(C)c(CC(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)c(C)c1.Cl
InChIInChI=1S/C24H31N3OS.ClH/c1-15-10-17(3)20(18(4)11-15)14-22(28)27(9-8-26(6)7)24-25-23-19(5)12-16(2)13-21(23)29-24;/h10-13H,8-9,14H2,1-7H3;1H
InChIKeyXJFFJFWYUPOPTL-UHFFFAOYSA-N
XLogP5.40
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41099732
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 8670619
4-acetyl-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44924487
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44931643
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 43961512
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 43962277
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide;hydrochloride
CID 44894383
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 43963395
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 44927524
2-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41046369
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937563
2,5-dichloro-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide;hydrochloride
CID 44931082

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride (CID 44927539) is N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride is Cc1cc(C)c(CC(=O)N(CCN(C)C)c2nc3c(C)cc(C)cc3s2)c(C)c1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
The InChIKey is XJFFJFWYUPOPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS.ClH/c1-15-10-17(3)20(18(4)11-15)14-22(28)27(9-8-26(6)7)24-25-23-19(5)12-16(2)13-21(23)29-24;/h10-13H,8-9,14H2,1-7H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride has a molecular weight of 446.06 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44927539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).