N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide

C22H24ClN3O3S — CID 40959319

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc2c(c1)OCO2)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H24ClN3O3S/c1-4-25(5-2)10-11-26(21(27)15-7-9-17-18(12-15)29-13-28-17)22-24-19-14(3)6-8-16(23)20(19)30-22/h6-9,12H,4-5,10-11,13H2,1-3H3
InChIKeyUHAOATVAXBWYSZ-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.98
Rot. Bonds7

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40959319) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID40959319
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc2c(c1)OCO2)c1nc2c(C)ccc(Cl)c2s1
InChIInChI=1S/C22H24ClN3O3S/c1-4-25(5-2)10-11-26(21(27)15-7-9-17-18(12-15)29-13-28-17)22-24-19-14(3)6-8-16(23)20(19)30-22/h6-9,12H,4-5,10-11,13H2,1-3H3
InChIKeyUHAOATVAXBWYSZ-UHFFFAOYSA-N
XLogP4.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959287
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylsulfanylbenzamide
CID 43962826
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400
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]-2-(2,4,6-trimethylphenyl)acetamide
CID 43962680
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959335
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 44916045
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 44992170
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41345194
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 41076274
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 43994975

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide (CID 40959319) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide is CCN(CC)CCN(C(=O)c1ccc2c(c1)OCO2)c1nc2c(C)ccc(Cl)c2s1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UHAOATVAXBWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-4-25(5-2)10-11-26(21(27)15-7-9-17-18(12-15)29-13-28-17)22-24-19-14(3)6-8-16(23)20(19)30-22/h6-9,12H,4-5,10-11,13H2,1-3H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40959319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).