N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide

C19H18FN3O3S — CID 71936292

IUPACN-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCCO4)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-23(2)14-5-4-11(8-12(14)20)18(24)22-19-21-13-9-15-16(10-17(13)27-19)26-7-3-6-25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,22,24)
InChIKeyXZGDHSRBMOCOAJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.91
Rot. Bonds3

About N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide

N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide (PubChem CID 71936292) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide
PubChem CID71936292
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC NameN-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide
SMILESCN(C)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCCO4)cc1F
InChIInChI=1S/C19H18FN3O3S/c1-23(2)14-5-4-11(8-12(14)20)18(24)22-19-21-13-9-15-16(10-17(13)27-19)26-7-3-6-25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,22,24)
InChIKeyXZGDHSRBMOCOAJ-UHFFFAOYSA-N
XLogP3.91
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565461
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 7203043
N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-3-methyl-1,2-thiazole-4-carboxamide
CID 126787959
4-(acetamidomethyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 18196064
2,5-dichloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 7202838
2-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-fluorobenzamide
CID 43989658
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-6-ethoxypyridine-3-carboxamide
CID 47047868
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-ethylsulfanylbenzamide
CID 7578937
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 17426042

Frequently Asked Questions

What is the IUPAC name of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide?
The IUPAC name of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide (CID 71936292) is N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide.
What is the SMILES notation for N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide?
The canonical SMILES for N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide is CN(C)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCCO4)cc1F.
What is the InChIKey of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide?
The InChIKey is XZGDHSRBMOCOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-23(2)14-5-4-11(8-12(14)20)18(24)22-19-21-13-9-15-16(10-17(13)27-19)26-7-3-6-25-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,22,24).
What are the key properties of N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide?
N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide has a molecular weight of 387.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide is sourced from PubChem (CID 71936292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).