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

C22H27Cl2N3O2S — CID 44932438

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCOc3ccccc3)nc12.Cl
InChIInChI=1S/C22H26ClN3O2S.ClH/c1-16-14-17(23)15-19-21(16)24-22(29-19)26(12-7-11-25(2)3)20(27)10-13-28-18-8-5-4-6-9-18;/h4-6,8-9,14-15H,7,10-13H2,1-3H3;1H
InChIKeyBSXIQIGCPJOIQX-UHFFFAOYSA-N
MW468.45 g/mol
LogP5.43
Rot. Bonds9

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride (PubChem CID 44932438) has the molecular formula C22H27Cl2N3O2S and a molecular weight of 468.45 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
PubChem CID44932438
Molecular FormulaC22H27Cl2N3O2S
Molecular Weight468.45 g/mol
Exact Mass467.12
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCOc3ccccc3)nc12.Cl
InChIInChI=1S/C22H26ClN3O2S.ClH/c1-16-14-17(23)15-19-21(16)24-22(29-19)26(12-7-11-25(2)3)20(27)10-13-28-18-8-5-4-6-9-18;/h4-6,8-9,14-15H,7,10-13H2,1-3H3;1H
InChIKeyBSXIQIGCPJOIQX-UHFFFAOYSA-N
XLogP5.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7512749
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)-N-[3-(dimethylamino)propyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44932535
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methoxyphenyl)sulfonylpropanamide;hydrochloride
CID 44932541
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)-N-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44929130
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 43965625
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 43963395
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-dimethylpropanamide;hydrochloride
CID 44932462
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]-3-(4-fluorophenyl)sulfonylpropanamide;hydrochloride
CID 44932501
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide
CID 43965607

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride (CID 44932438) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)CCOc3ccccc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride?
The InChIKey is BSXIQIGCPJOIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S.ClH/c1-16-14-17(23)15-19-21(16)24-22(29-19)26(12-7-11-25(2)3)20(27)10-13-28-18-8-5-4-6-9-18;/h4-6,8-9,14-15H,7,10-13H2,1-3H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride has a molecular weight of 468.45 g/mol, XLogP of 5.43, 9 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-[3-(dimethylamino)propyl]-3-phenoxypropanamide;hydrochloride is sourced from PubChem (CID 44932438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).