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

C18H15N3O4S — CID 7096301

IUPAC(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)[C@H]3COc4ccccc4O3)sc2c1
InChIInChI=1S/C18H15N3O4S/c1-10(22)19-11-6-7-12-16(8-11)26-18(20-12)21-17(23)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9H2,1H3,(H,19,22)(H,20,21,23)/t15-/m1/s1
InChIKeyQEIYLLVYDIIOJF-OAHLLOKOSA-N
MW369.40 g/mol
LogP3.03
Rot. Bonds3

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

(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7096301) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7096301
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)[C@H]3COc4ccccc4O3)sc2c1
InChIInChI=1S/C18H15N3O4S/c1-10(22)19-11-6-7-12-16(8-11)26-18(20-12)21-17(23)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9H2,1H3,(H,19,22)(H,20,21,23)/t15-/m1/s1
InChIKeyQEIYLLVYDIIOJF-OAHLLOKOSA-N
XLogP3.03
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
(3R)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41273273
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096310
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4604908
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560797
(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-(4,6-dichloro-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43989321
N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 22434240
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
(3R)-N-[4-(1,3-benzothiazol-2-ylamino)-4-oxobutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42581983

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7096301) is (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(=O)Nc1ccc2nc(NC(=O)[C@H]3COc4ccccc4O3)sc2c1.
What is the InChIKey of (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QEIYLLVYDIIOJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-10(22)19-11-6-7-12-16(8-11)26-18(20-12)21-17(23)15-9-24-13-4-2-3-5-14(13)25-15/h2-8,15H,9H2,1H3,(H,19,22)(H,20,21,23)/t15-/m1/s1.
What are the key properties of (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).