N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide

C19H13FN4O3S — CID 55651884

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccn(-c2ccccc2F)n1
InChIInChI=1S/C19H13FN4O3S/c20-11-3-1-2-4-14(11)24-6-5-12(23-24)18(25)22-19-21-13-9-15-16(10-17(13)28-19)27-8-7-26-15/h1-6,9-10H,7-8H2,(H,21,22,25)
InChIKeyLEHRQVOBLSSWOR-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.64
Rot. Bonds3

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 55651884) has the molecular formula C19H13FN4O3S and a molecular weight of 396.40 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide
PubChem CID55651884
Molecular FormulaC19H13FN4O3S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccn(-c2ccccc2F)n1
InChIInChI=1S/C19H13FN4O3S/c20-11-3-1-2-4-14(11)24-6-5-12(23-24)18(25)22-19-21-13-9-15-16(10-17(13)28-19)27-8-7-26-15/h1-6,9-10H,7-8H2,(H,21,22,25)
InChIKeyLEHRQVOBLSSWOR-UHFFFAOYSA-N
XLogP3.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565461
N-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f][1,3]benzothiazol-2-yl)-4-(dimethylamino)-3-fluorobenzamide
CID 71936292
N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42146301
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 154747635
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 17426042
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-oxobutanamide
CID 56564610
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzamide
CID 2361843
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24599270
1-(2-fluorophenyl)-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 78869937

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide (CID 55651884) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide is O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccn(-c2ccccc2F)n1.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is LEHRQVOBLSSWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O3S/c20-11-3-1-2-4-14(11)24-6-5-12(23-24)18(25)22-19-21-13-9-15-16(10-17(13)28-19)27-8-7-26-15/h1-6,9-10H,7-8H2,(H,21,22,25).
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1-(2-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 55651884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).