(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H14N2O3S — CID 7096285

IUPAC(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2s1
InChIInChI=1S/C17H14N2O3S/c1-10-18-12-7-6-11(8-16(12)23-10)19-17(20)15-9-21-13-4-2-3-5-14(13)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyDFCWYKDKUUGVCF-OAHLLOKOSA-N
MW326.38 g/mol
LogP3.38
Rot. Bonds2

About (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7096285) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7096285
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1nc2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2s1
InChIInChI=1S/C17H14N2O3S/c1-10-18-12-7-6-11(8-16(12)23-10)19-17(20)15-9-21-13-4-2-3-5-14(13)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyDFCWYKDKUUGVCF-OAHLLOKOSA-N
XLogP3.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096301
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4604908
(3S)-N-(2-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-7-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136526
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 22434240
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]acetamide
CID 75413363
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
(3S)-N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51972953
(3S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51547874
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7096285) is (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc2s1.
What is the InChIKey of (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DFCWYKDKUUGVCF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10-18-12-7-6-11(8-16(12)23-10)19-17(20)15-9-21-13-4-2-3-5-14(13)22-15/h2-8,15H,9H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 326.38 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7096285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).