N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H20N2O4S — CID 41110232

IUPACN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C24H20N2O4S/c1-28-18-8-9-19-22(14-18)31-24(25-19)26(15-16-5-3-2-4-6-16)23(27)17-7-10-20-21(13-17)30-12-11-29-20/h2-10,13-14H,11-12,15H2,1H3
InChIKeyKFMJFZMFCXDSED-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.92
Rot. Bonds5

About N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 41110232) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID41110232
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC NameN-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C24H20N2O4S/c1-28-18-8-9-19-22(14-18)31-24(25-19)26(15-16-5-3-2-4-6-16)23(27)17-7-10-20-21(13-17)30-12-11-29-20/h2-10,13-14H,11-12,15H2,1H3
InChIKeyKFMJFZMFCXDSED-UHFFFAOYSA-N
XLogP4.92
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41110309
N-benzyl-3-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110197
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 18587392
N-benzyl-6-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 134016037
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41110261
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-(1,3-benzothiazol-2-yl)-N-benzyl-1,3-benzodioxole-5-carboxamide
CID 41106848
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959158
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110227
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110246
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30706542

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 41110232) is N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1.
What is the InChIKey of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KFMJFZMFCXDSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-28-18-8-9-19-22(14-18)31-24(25-19)26(15-16-5-3-2-4-6-16)23(27)17-7-10-20-21(13-17)30-12-11-29-20/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 41110232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).