N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride

C23H24Cl2N4O3S — CID 44910038

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(Cl)cc3s2)cc1OC.Cl
InChIInChI=1S/C23H23ClN4O3S.ClH/c1-15-11-17(24)13-20-21(15)26-23(32-20)28(9-4-8-27-10-7-25-14-27)22(29)16-5-6-18(30-2)19(12-16)31-3;/h5-7,10-14H,4,8-9H2,1-3H3;1H
InChIKeyNXFIGNGOUOWNMK-UHFFFAOYSA-N
MW507.44 g/mol
LogP5.63
Rot. Bonds8

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride (PubChem CID 44910038) has the molecular formula C23H24Cl2N4O3S and a molecular weight of 507.44 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
PubChem CID44910038
Molecular FormulaC23H24Cl2N4O3S
Molecular Weight507.44 g/mol
Exact Mass506.09
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(Cl)cc3s2)cc1OC.Cl
InChIInChI=1S/C23H23ClN4O3S.ClH/c1-15-11-17(24)13-20-21(15)26-23(32-20)28(9-4-8-27-10-7-25-14-27)22(29)16-5-6-18(30-2)19(12-16)31-3;/h5-7,10-14H,4,8-9H2,1-3H3;1H
InChIKeyNXFIGNGOUOWNMK-UHFFFAOYSA-N
XLogP5.63
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
CID 44910067
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29159762
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44909996
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 167689010
N-(3-imidazol-1-ylpropyl)-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44908562
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
CID 121055289
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 16824243
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44910002
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
CID 167540387

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride (CID 44910038) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride is COc1ccc(C(=O)N(CCCn2ccnc2)c2nc3c(C)cc(Cl)cc3s2)cc1OC.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride?
The InChIKey is NXFIGNGOUOWNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S.ClH/c1-15-11-17(24)13-20-21(15)26-23(32-20)28(9-4-8-27-10-7-25-14-27)22(29)16-5-6-18(30-2)19(12-16)31-3;/h5-7,10-14H,4,8-9H2,1-3H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride has a molecular weight of 507.44 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 44910038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).