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

C22H18N2O4S — CID 44948978

IUPACN-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc2sc(N(Cc3ccco3)C(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C22H18N2O4S/c1-14-6-4-10-19-20(14)23-22(29-19)24(12-15-7-5-11-26-15)21(25)18-13-27-16-8-2-3-9-17(16)28-18/h2-11,18H,12-13H2,1H3
InChIKeyDCWZSNZDUAWASN-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.57
Rot. Bonds4

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

N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44948978) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID44948978
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC NameN-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc2sc(N(Cc3ccco3)C(=O)C3COc4ccccc4O3)nc12
InChIInChI=1S/C22H18N2O4S/c1-14-6-4-10-19-20(14)23-22(29-19)24(12-15-7-5-11-26-15)21(25)18-13-27-16-8-2-3-9-17(16)28-18/h2-11,18H,12-13H2,1H3
InChIKeyDCWZSNZDUAWASN-UHFFFAOYSA-N
XLogP4.57
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44949618
(3R)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7512306
2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511510
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4665422
1-(benzenesulfonyl)-N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862683
(3S)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40775115
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 16834582
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44949869
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43963160
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43997044
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 44949322
(3R)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7577319

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44948978) is N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc2sc(N(Cc3ccco3)C(=O)C3COc4ccccc4O3)nc12.
What is the InChIKey of N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DCWZSNZDUAWASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-14-6-4-10-19-20(14)23-22(29-19)24(12-15-7-5-11-26-15)21(25)18-13-27-16-8-2-3-9-17(16)28-18/h2-11,18H,12-13H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-(4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44948978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).