N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride

C24H26Cl2N4O3S — CID 44910002

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)c3ccc(OC(C)C)cc3)nc12.Cl
InChIInChI=1S/C24H25ClN4O3S.ClH/c1-16(2)32-18-7-5-17(6-8-18)23(30)29(13-4-12-28-14-11-26-15-28)24-27-21-20(31-3)10-9-19(25)22(21)33-24;/h5-11,14-16H,4,12-13H2,1-3H3;1H
InChIKeyLBTBAZOLFBAXOC-UHFFFAOYSA-N
MW521.47 g/mol
LogP6.10
Rot. Bonds9

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride (PubChem CID 44910002) has the molecular formula C24H26Cl2N4O3S and a molecular weight of 521.47 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride
PubChem CID44910002
Molecular FormulaC24H26Cl2N4O3S
Molecular Weight521.47 g/mol
Exact Mass520.11
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)c3ccc(OC(C)C)cc3)nc12.Cl
InChIInChI=1S/C24H25ClN4O3S.ClH/c1-16(2)32-18-7-5-17(6-8-18)23(30)29(13-4-12-28-14-11-26-15-28)24-27-21-20(31-3)10-9-19(25)22(21)33-24;/h5-11,14-16H,4,12-13H2,1-3H3;1H
InChIKeyLBTBAZOLFBAXOC-UHFFFAOYSA-N
XLogP6.10
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44909996
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)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909993
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
CID 44910038
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41076018
4-tert-butyl-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909237
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 41348542
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
(E)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 121055314
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride (CID 44910002) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)c3ccc(OC(C)C)cc3)nc12.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride?
The InChIKey is LBTBAZOLFBAXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S.ClH/c1-16(2)32-18-7-5-17(6-8-18)23(30)29(13-4-12-28-14-11-26-15-28)24-27-21-20(31-3)10-9-19(25)22(21)33-24;/h5-11,14-16H,4,12-13H2,1-3H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 521.47 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 44910002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).