N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride

C23H25Cl2N3O2S — CID 44916045

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2o1)c1nc2c(C)ccc(Cl)c2s1.Cl
InChIInChI=1S/C23H24ClN3O2S.ClH/c1-4-26(5-2)12-13-27(22(28)19-14-16-8-6-7-9-18(16)29-19)23-25-20-15(3)10-11-17(24)21(20)30-23;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyJQTJEFNTNRCLSR-UHFFFAOYSA-N
MW478.45 g/mol
LogP6.41
Rot. Bonds7

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 44916045) has the molecular formula C23H25Cl2N3O2S and a molecular weight of 478.45 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID44916045
Molecular FormulaC23H25Cl2N3O2S
Molecular Weight478.45 g/mol
Exact Mass477.10
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2o1)c1nc2c(C)ccc(Cl)c2s1.Cl
InChIInChI=1S/C23H24ClN3O2S.ClH/c1-4-26(5-2)12-13-27(22(28)19-14-16-8-6-7-9-18(16)29-19)23-25-20-15(3)10-11-17(24)21(20)30-23;/h6-11,14H,4-5,12-13H2,1-3H3;1H
InChIKeyJQTJEFNTNRCLSR-UHFFFAOYSA-N
XLogP6.41
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-7-ethoxy-1-benzofuran-2-carboxamide;hydrochloride
CID 44916672
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfanylbenzamide
CID 43962826
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959319
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfonylbenzamide
CID 41046881
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 44916080
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methylphenoxy)acetamide
CID 43961417
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 8718598
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 8717982
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888038

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride (CID 44916045) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc2ccccc2o1)c1nc2c(C)ccc(Cl)c2s1.Cl.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is JQTJEFNTNRCLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S.ClH/c1-4-26(5-2)12-13-27(22(28)19-14-16-8-6-7-9-18(16)29-19)23-25-20-15(3)10-11-17(24)21(20)30-23;/h6-11,14H,4-5,12-13H2,1-3H3;1H.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 478.45 g/mol, XLogP of 6.41, 7 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-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 44916045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).