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

C19H16N2O3S — CID 51547874

IUPAC(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)cs1
InChIInChI=1S/C19H16N2O3S/c1-12-20-15(11-25-12)13-6-8-14(9-7-13)21-19(22)18-10-23-16-4-2-3-5-17(16)24-18/h2-9,11,18H,10H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyKHJQMEPLSKJLMW-SFHVURJKSA-N
MW352.42 g/mol
LogP3.90
Rot. Bonds3

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

(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51547874) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51547874
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)cs1
InChIInChI=1S/C19H16N2O3S/c1-12-20-15(11-25-12)13-6-8-14(9-7-13)21-19(22)18-10-23-16-4-2-3-5-17(16)24-18/h2-9,11,18H,10H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyKHJQMEPLSKJLMW-SFHVURJKSA-N
XLogP3.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3665007
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
N-(4-tert-butylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 19168010
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074662
(3S)-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1034143
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
(3S)-N-[4-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1090883

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51547874) is (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(-c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc2)cs1.
What is the InChIKey of (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KHJQMEPLSKJLMW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-20-15(11-25-12)13-6-8-14(9-7-13)21-19(22)18-10-23-16-4-2-3-5-17(16)24-18/h2-9,11,18H,10H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51547874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).