N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C20H21N3O4S — CID 40959222

IUPACN-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C20H21N3O4S/c1-22(2)9-10-23(19(24)13-7-8-14-16(11-13)27-12-26-14)20-21-18-15(25-3)5-4-6-17(18)28-20/h4-8,11H,9-10,12H2,1-3H3
InChIKeyIECCEVHMDZBMQX-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.24
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 40959222) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID40959222
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C20H21N3O4S/c1-22(2)9-10-23(19(24)13-7-8-14-16(11-13)27-12-26-14)20-21-18-15(25-3)5-4-6-17(18)28-20/h4-8,11H,9-10,12H2,1-3H3
InChIKeyIECCEVHMDZBMQX-UHFFFAOYSA-N
XLogP3.24
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 44923696
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959400
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959158
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923636
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959335
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide;hydrochloride
CID 44923755
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 44930280
4-cyano-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808349
N-[2-(dimethylamino)ethyl]-2-methoxy-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7507934
5-chloro-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 18563786
methyl 4-[3-(dimethylamino)propyl-(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 41347434

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 40959222) is N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is COc1cccc2sc(N(CCN(C)C)C(=O)c3ccc4c(c3)OCO4)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is IECCEVHMDZBMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-22(2)9-10-23(19(24)13-7-8-14-16(11-13)27-12-26-14)20-21-18-15(25-3)5-4-6-17(18)28-20/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40959222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).