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

C22H17ClN2O4S — CID 30712366

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C22H17ClN2O4S/c1-13-16(23)5-7-19-20(13)24-22(30-19)25(12-15-3-2-8-27-15)21(26)14-4-6-17-18(11-14)29-10-9-28-17/h2-8,11H,9-10,12H2,1H3
InChIKeyVBJSVWKWNOEELV-UHFFFAOYSA-N
MW440.91 g/mol
LogP5.47
Rot. Bonds4

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 30712366) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID30712366
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccc4c(c3)OCCO4)nc12
InChIInChI=1S/C22H17ClN2O4S/c1-13-16(23)5-7-19-20(13)24-22(30-19)25(12-15-3-2-8-27-15)21(26)14-4-6-17-18(11-14)29-10-9-28-17/h2-8,11H,9-10,12H2,1H3
InChIKeyVBJSVWKWNOEELV-UHFFFAOYSA-N
XLogP5.47
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712553
4-(azepan-1-ylsulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949526
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
CID 30712434
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 40959335
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 18583482
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30706542
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
CID 44949553
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41117430
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)naphthalene-2-carboxamide
CID 30711551
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839106
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615851
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510757

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 30712366) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccc4c(c3)OCCO4)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is VBJSVWKWNOEELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c1-13-16(23)5-7-19-20(13)24-22(30-19)25(12-15-3-2-8-27-15)21(26)14-4-6-17-18(11-14)29-10-9-28-17/h2-8,11H,9-10,12H2,1H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 30712366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).