N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide

C22H21FN4O3S — CID 16824243

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(CCCn3ccnc3)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN4O3S/c1-29-17-8-9-18(30-2)20-19(17)25-22(31-20)27(12-3-11-26-13-10-24-14-26)21(28)15-4-6-16(23)7-5-15/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyAUSVLKIFIVZGAF-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.39
Rot. Bonds8

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 16824243) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID16824243
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCOc1ccc(OC)c2sc(N(CCCn3ccnc3)C(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C22H21FN4O3S/c1-29-17-8-9-18(30-2)20-19(17)25-22(31-20)27(12-3-11-26-13-10-24-14-26)21(28)15-4-6-16(23)7-5-15/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyAUSVLKIFIVZGAF-UHFFFAOYSA-N
XLogP4.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.39
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44910002
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
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methoxybenzamide
CID 41348542
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572640
4-bromo-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348532
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909674
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44909410
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909993
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899786

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide (CID 16824243) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide is COc1ccc(OC)c2sc(N(CCCn3ccnc3)C(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is AUSVLKIFIVZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-29-17-8-9-18(30-2)20-19(17)25-22(31-20)27(12-3-11-26-13-10-24-14-26)21(28)15-4-6-16(23)7-5-15/h4-10,13-14H,3,11-12H2,1-2H3.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 440.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 16824243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).