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

C27H24Cl2N4OS — CID 44910024

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C27H23ClN4OS.ClH/c1-19-16-23(28)17-24-25(19)30-27(34-24)32(14-5-13-31-15-12-29-18-31)26(33)22-10-8-21(9-11-22)20-6-3-2-4-7-20;/h2-4,6-12,15-18H,5,13-14H2,1H3;1H
InChIKeyWSAJWJJHNKVCQC-UHFFFAOYSA-N
MW523.49 g/mol
LogP7.28
Rot. Bonds7

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride (PubChem CID 44910024) has the molecular formula C27H24Cl2N4OS and a molecular weight of 523.49 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
PubChem CID44910024
Molecular FormulaC27H24Cl2N4OS
Molecular Weight523.49 g/mol
Exact Mass522.10
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C27H23ClN4OS.ClH/c1-19-16-23(28)17-24-25(19)30-27(34-24)32(14-5-13-31-15-12-29-18-31)26(33)22-10-8-21(9-11-22)20-6-3-2-4-7-20;/h2-4,6-12,15-18H,5,13-14H2,1H3;1H
InChIKeyWSAJWJJHNKVCQC-UHFFFAOYSA-N
XLogP7.28
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3,4-dimethoxybenzamide;hydrochloride
CID 44910038
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)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 167689010
N-(3-imidazol-1-ylpropyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44909045
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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
CID 167540387
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
CID 121055319
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-(3-imidazol-1-ylpropyl)carbamoyl]benzoate;hydrochloride
CID 44908448
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 44909844
3-fluoro-N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18589825

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride (CID 44910024) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCn3ccnc3)C(=O)c3ccc(-c4ccccc4)cc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride?
The InChIKey is WSAJWJJHNKVCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4OS.ClH/c1-19-16-23(28)17-24-25(19)30-27(34-24)32(14-5-13-31-15-12-29-18-31)26(33)22-10-8-21(9-11-22)20-6-3-2-4-7-20;/h2-4,6-12,15-18H,5,13-14H2,1H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride has a molecular weight of 523.49 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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)-4-phenylbenzamide;hydrochloride is sourced from PubChem (CID 44910024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).