N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride

C24H32ClN3OS — CID 44931568

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(C)c(CC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.Cl
InChIInChI=1S/C24H31N3OS.ClH/c1-16-8-9-18(3)20(14-16)15-22(28)27(13-7-12-26(5)6)24-25-23-19(4)17(2)10-11-21(23)29-24;/h8-11,14H,7,12-13,15H2,1-6H3;1H
InChIKeyKZXSPFSAQFJXLO-UHFFFAOYSA-N
MW446.06 g/mol
LogP5.48
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride (PubChem CID 44931568) has the molecular formula C24H32ClN3OS and a molecular weight of 446.06 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
PubChem CID44931568
Molecular FormulaC24H32ClN3OS
Molecular Weight446.06 g/mol
Exact Mass445.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
SMILESCc1ccc(C)c(CC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.Cl
InChIInChI=1S/C24H31N3OS.ClH/c1-16-8-9-18(3)20(14-16)15-22(28)27(13-7-12-26(5)6)24-25-23-19(4)17(2)10-11-21(23)29-24;/h8-11,14H,7,12-13,15H2,1-6H3;1H
InChIKeyKZXSPFSAQFJXLO-UHFFFAOYSA-N
XLogP5.48
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.06
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41341198
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44930998
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272866
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluorobenzamide
CID 43964442
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43964652
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide;hydrochloride
CID 44932195
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride
CID 45284408
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41047022
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 43964428

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride (CID 44931568) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride is Cc1ccc(C)c(CC(=O)N(CCCN(C)C)c2nc3c(C)c(C)ccc3s2)c1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
The InChIKey is KZXSPFSAQFJXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS.ClH/c1-16-8-9-18(3)20(14-16)15-22(28)27(13-7-12-26(5)6)24-25-23-19(4)17(2)10-11-21(23)29-24;/h8-11,14H,7,12-13,15H2,1-6H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride has a molecular weight of 446.06 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 44931568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).