N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride

C21H24Cl3N3OS2 — CID 44931836

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C21H23Cl2N3OS2.ClH/c1-14-17(23)9-10-18-20(14)24-21(29-18)26(12-4-11-25(2)3)19(27)13-28-16-7-5-15(22)6-8-16;/h5-10H,4,11-13H2,1-3H3;1H
InChIKeyLZEJTKHMKDAYID-UHFFFAOYSA-N
MW504.94 g/mol
LogP6.41
Rot. Bonds8

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride (PubChem CID 44931836) has the molecular formula C21H24Cl3N3OS2 and a molecular weight of 504.94 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
PubChem CID44931836
Molecular FormulaC21H24Cl3N3OS2
Molecular Weight504.94 g/mol
Exact Mass503.04
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C21H23Cl2N3OS2.ClH/c1-14-17(23)9-10-18-20(14)24-21(29-18)26(12-4-11-25(2)3)19(27)13-28-16-7-5-15(22)6-8-16;/h5-10H,4,11-13H2,1-3H3;1H
InChIKeyLZEJTKHMKDAYID-UHFFFAOYSA-N
XLogP6.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]propanamide
CID 43965365
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44931835
2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44931750
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 44931833
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41026611
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide
CID 43965607
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659
2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41026555
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44931774
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 18576539

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride (CID 44931836) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride is Cc1c(Cl)ccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(Cl)cc3)nc12.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
The InChIKey is LZEJTKHMKDAYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS2.ClH/c1-14-17(23)9-10-18-20(14)24-21(29-18)26(12-4-11-25(2)3)19(27)13-28-16-7-5-15(22)6-8-16;/h5-10H,4,11-13H2,1-3H3;1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride has a molecular weight of 504.94 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)propyl]acetamide;hydrochloride is sourced from PubChem (CID 44931836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).