N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride

C18H27Cl2N3OS — CID 44932462

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)C(C)(C)C)nc12.Cl
InChIInChI=1S/C18H26ClN3OS.ClH/c1-12-10-13(19)11-14-15(12)20-17(24-14)22(9-7-8-21(5)6)16(23)18(2,3)4;/h10-11H,7-9H2,1-6H3;1H
InChIKeyRFMSCFYUTZSFFC-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.01
Rot. Bonds5

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride (PubChem CID 44932462) has the molecular formula C18H27Cl2N3OS and a molecular weight of 404.41 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride
PubChem CID44932462
Molecular FormulaC18H27Cl2N3OS
Molecular Weight404.41 g/mol
Exact Mass403.13
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)C(C)(C)C)nc12.Cl
InChIInChI=1S/C18H26ClN3OS.ClH/c1-12-10-13(19)11-14-15(12)20-17(24-14)22(9-7-8-21(5)6)16(23)18(2,3)4;/h10-11H,7-9H2,1-6H3;1H
InChIKeyRFMSCFYUTZSFFC-UHFFFAOYSA-N
XLogP5.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]thiophene-3-carboxamide
CID 43965570
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44932473
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 29159504
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44932421
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-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
CID 44932438
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-ethylsulfanylbenzamide;hydrochloride
CID 44932522
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-thiophen-2-ylprop-2-enamide
CID 74768865
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]butanamide
CID 43965628
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)sulfanylbutanamide
CID 43965624

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride (CID 44932462) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)C(C)(C)C)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride?
The InChIKey is RFMSCFYUTZSFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3OS.ClH/c1-12-10-13(19)11-14-15(12)20-17(24-14)22(9-7-8-21(5)6)16(23)18(2,3)4;/h10-11H,7-9H2,1-6H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride has a molecular weight of 404.41 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride is sourced from PubChem (CID 44932462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).