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

C21H20Cl2N4O2S — CID 44908463

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride
SMILESCl.O=C(COc1ccccc1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H19ClN4O2S.ClH/c22-17-8-4-9-18-20(17)24-21(29-18)26(12-5-11-25-13-10-23-15-25)19(27)14-28-16-6-2-1-3-7-16;/h1-4,6-10,13,15H,5,11-12,14H2;1H
InChIKeyGDAGNOZDIUQWHG-UHFFFAOYSA-N
MW463.39 g/mol
LogP5.07
Rot. Bonds8

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride (PubChem CID 44908463) has the molecular formula C21H20Cl2N4O2S and a molecular weight of 463.39 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride
PubChem CID44908463
Molecular FormulaC21H20Cl2N4O2S
Molecular Weight463.39 g/mol
Exact Mass462.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride
SMILESCl.O=C(COc1ccccc1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H19ClN4O2S.ClH/c22-17-8-4-9-18-20(17)24-21(29-18)26(12-5-11-25-13-10-23-15-25)19(27)14-28-16-6-2-1-3-7-16;/h1-4,6-10,13,15H,5,11-12,14H2;1H
InChIKeyGDAGNOZDIUQWHG-UHFFFAOYSA-N
XLogP5.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride (CID 44908463) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride is Cl.O=C(COc1ccccc1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride?
The InChIKey is GDAGNOZDIUQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S.ClH/c22-17-8-4-9-18-20(17)24-21(29-18)26(12-5-11-25-13-10-23-15-25)19(27)14-28-16-6-2-1-3-7-16;/h1-4,6-10,13,15H,5,11-12,14H2;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride has a molecular weight of 463.39 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2-phenoxyacetamide;hydrochloride is sourced from PubChem (CID 44908463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).