N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride

C28H26Cl2N4OS — CID 121055319

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
SMILESCc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)Cc3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C28H25ClN4OS.ClH/c1-20-8-13-24(29)27-26(20)31-28(35-27)33(16-5-15-32-17-14-30-19-32)25(34)18-21-9-11-23(12-10-21)22-6-3-2-4-7-22;/h2-4,6-14,17,19H,5,15-16,18H2,1H3;1H
InChIKeyNBVDSFTXWKPAPK-UHFFFAOYSA-N
MW537.52 g/mol
LogP7.21
Rot. Bonds8

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride (PubChem CID 121055319) has the molecular formula C28H26Cl2N4OS and a molecular weight of 537.52 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
PubChem CID121055319
Molecular FormulaC28H26Cl2N4OS
Molecular Weight537.52 g/mol
Exact Mass536.12
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride
SMILESCc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)Cc3ccc(-c4ccccc4)cc3)nc12.Cl
InChIInChI=1S/C28H25ClN4OS.ClH/c1-20-8-13-24(29)27-26(20)31-28(35-27)33(16-5-15-32-17-14-30-19-32)25(34)18-21-9-11-23(12-10-21)22-6-3-2-4-7-22;/h2-4,6-14,17,19H,5,15-16,18H2,1H3;1H
InChIKeyNBVDSFTXWKPAPK-UHFFFAOYSA-N
XLogP7.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.52
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44909798
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide;hydrochloride
CID 18589940
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide
CID 16824241
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 73452703
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 18589956
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 16824153
(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-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfanylphenyl)-N-(3-imidazol-1-ylpropyl)acetamide;hydrochloride
CID 44908714
N-(3-imidazol-1-ylpropyl)-N-(4-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44908599
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715485

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride (CID 121055319) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride is Cc1ccc(Cl)c2sc(N(CCCn3ccnc3)C(=O)Cc3ccc(-c4ccccc4)cc3)nc12.Cl.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
The InChIKey is NBVDSFTXWKPAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4OS.ClH/c1-20-8-13-24(29)27-26(20)31-28(35-27)33(16-5-15-32-17-14-30-19-32)25(34)18-21-9-11-23(12-10-21)22-6-3-2-4-7-22;/h2-4,6-14,17,19H,5,15-16,18H2,1H3;1H.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride has a molecular weight of 537.52 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 121055319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).