N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride

C24H27ClN4O2S2 — CID 44909900

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCCn2ccnc2)c2nc3c(C)c(C)ccc3s2)cc1.Cl
InChIInChI=1S/C24H26N4O2S2.ClH/c1-17-5-10-21-23(18(17)2)26-24(32-21)28(13-4-12-27-14-11-25-16-27)22(29)15-31-20-8-6-19(30-3)7-9-20;/h5-11,14,16H,4,12-13,15H2,1-3H3;1H
InChIKeyPQLRBPNHASFPSD-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.76
Rot. Bonds9

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride (PubChem CID 44909900) has the molecular formula C24H27ClN4O2S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
PubChem CID44909900
Molecular FormulaC24H27ClN4O2S2
Molecular Weight503.09 g/mol
Exact Mass502.13
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
SMILESCOc1ccc(SCC(=O)N(CCCn2ccnc2)c2nc3c(C)c(C)ccc3s2)cc1.Cl
InChIInChI=1S/C24H26N4O2S2.ClH/c1-17-5-10-21-23(18(17)2)26-24(32-21)28(13-4-12-27-14-11-25-16-27)22(29)15-31-20-8-6-19(30-3)7-9-20;/h5-11,14,16H,4,12-13,15H2,1-3H3;1H
InChIKeyPQLRBPNHASFPSD-UHFFFAOYSA-N
XLogP5.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908628
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
2-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44908610
3-(4-fluorophenyl)sulfanyl-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 44908611
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320432
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452705
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 41320329
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 25322034
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44908714
3-(4-chlorophenyl)sulfanyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide;hydrochloride
CID 44908696
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073460

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride (CID 44909900) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride is COc1ccc(SCC(=O)N(CCCn2ccnc2)c2nc3c(C)c(C)ccc3s2)cc1.Cl.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is PQLRBPNHASFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2.ClH/c1-17-5-10-21-23(18(17)2)26-24(32-21)28(13-4-12-27-14-11-25-16-27)22(29)15-31-20-8-6-19(30-3)7-9-20;/h5-11,14,16H,4,12-13,15H2,1-3H3;1H.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 503.09 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 44909900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).