N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H20N2O4S — CID 44949618

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc2nc(N(Cc3ccco3)C(=O)C3COc4ccccc4O3)sc2cc1C
InChIInChI=1S/C23H20N2O4S/c1-14-10-17-21(11-15(14)2)30-23(24-17)25(12-16-6-5-9-27-16)22(26)20-13-28-18-7-3-4-8-19(18)29-20/h3-11,20H,12-13H2,1-2H3
InChIKeyAZKZCOUHRIKOHZ-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.88
Rot. Bonds4

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44949618) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID44949618
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc2nc(N(Cc3ccco3)C(=O)C3COc4ccccc4O3)sc2cc1C
InChIInChI=1S/C23H20N2O4S/c1-14-10-17-21(11-15(14)2)30-23(24-17)25(12-16-6-5-9-27-16)22(26)20-13-28-18-7-3-4-8-19(18)29-20/h3-11,20H,12-13H2,1-2H3
InChIKeyAZKZCOUHRIKOHZ-UHFFFAOYSA-N
XLogP4.88
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44948978
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 30713044
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,5-dimethylbenzamide
CID 30713409
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 30713046
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43964079
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577319
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4665422
(E)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 30713222
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30713523
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577414
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43959461
(3R)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775114

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44949618) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc2nc(N(Cc3ccco3)C(=O)C3COc4ccccc4O3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AZKZCOUHRIKOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-10-17-21(11-15(14)2)30-23(24-17)25(12-16-6-5-9-27-16)22(26)20-13-28-18-7-3-4-8-19(18)29-20/h3-11,20H,12-13H2,1-2H3.
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44949618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).