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

C23H27N3O3S — CID 40959287

IUPACN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc2c(c1)OCO2)c1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C23H27N3O3S/c1-5-25(6-2)11-12-26(22(27)17-9-10-18-19(13-17)29-14-28-18)23-24-20-15(3)7-8-16(4)21(20)30-23/h7-10,13H,5-6,11-12,14H2,1-4H3
InChIKeyXAXQOWWQENCREQ-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.63
Rot. Bonds7

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

N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 40959287) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID40959287
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)CCN(C(=O)c1ccc2c(c1)OCO2)c1nc2c(C)ccc(C)c2s1
InChIInChI=1S/C23H27N3O3S/c1-5-25(6-2)11-12-26(22(27)17-9-10-18-19(13-17)29-14-28-18)23-24-20-15(3)7-8-16(4)21(20)30-23/h7-10,13H,5-6,11-12,14H2,1-4H3
InChIKeyXAXQOWWQENCREQ-UHFFFAOYSA-N
XLogP4.63
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959319
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928466
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41046549
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7511971
3-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 74906912
N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 44946523
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 43961075
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide;hydrochloride
CID 44927068
N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 41346234
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046545
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41346475
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41108417

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 40959287) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is CCN(CC)CCN(C(=O)c1ccc2c(c1)OCO2)c1nc2c(C)ccc(C)c2s1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is XAXQOWWQENCREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-25(6-2)11-12-26(22(27)17-9-10-18-19(13-17)29-14-28-18)23-24-20-15(3)7-8-16(4)21(20)30-23/h7-10,13H,5-6,11-12,14H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40959287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).