N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H13N3O3S — CID 3665007

IUPACN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C19H13N3O3S/c20-9-12-5-7-13(8-6-12)14-11-26-19(21-14)22-18(23)17-10-24-15-3-1-2-4-16(15)25-17/h1-8,11,17H,10H2,(H,21,22,23)
InChIKeyVGFOOGVEFKJLDZ-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.46
Rot. Bonds3

About N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3665007) has the molecular formula C19H13N3O3S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3665007
Molecular FormulaC19H13N3O3S
Molecular Weight363.40 g/mol
Exact Mass363.07
IUPAC NameN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1
InChIInChI=1S/C19H13N3O3S/c20-9-12-5-7-13(8-6-12)14-11-26-19(21-14)22-18(23)17-10-24-15-3-1-2-4-16(15)25-17/h1-8,11,17H,10H2,(H,21,22,23)
InChIKeyVGFOOGVEFKJLDZ-UHFFFAOYSA-N
XLogP3.46
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1034143
(3S)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8747354
(3S)-N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41048927
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51547874
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(3S)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41179838

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3665007) is N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is N#Cc1ccc(-c2csc(NC(=O)C3COc4ccccc4O3)n2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is VGFOOGVEFKJLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S/c20-9-12-5-7-13(8-6-12)14-11-26-19(21-14)22-18(23)17-10-24-15-3-1-2-4-16(15)25-17/h1-8,11,17H,10H2,(H,21,22,23).
What are the key properties of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3665007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).