(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H12BrN3O3S — CID 42278646

IUPAC(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)ns1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H12BrN3O3S/c18-11-7-5-10(6-8-11)15-19-17(25-21-15)20-16(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,20,21,22)/t14-/m0/s1
InChIKeyRMBDXDPQWHWURH-AWEZNQCLSA-N
MW418.27 g/mol
LogP3.75
Rot. Bonds3

About (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42278646) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID42278646
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)ns1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H12BrN3O3S/c18-11-7-5-10(6-8-11)15-19-17(25-21-15)20-16(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,20,21,22)/t14-/m0/s1
InChIKeyRMBDXDPQWHWURH-AWEZNQCLSA-N
XLogP3.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 16821917
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
(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-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835415
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7136506
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3576515
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
(3S)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35042577

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42278646) is (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1nc(-c2ccc(Br)cc2)ns1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RMBDXDPQWHWURH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c18-11-7-5-10(6-8-11)15-19-17(25-21-15)20-16(22)14-9-23-12-3-1-2-4-13(12)24-14/h1-8,14H,9H2,(H,19,20,21,22)/t14-/m0/s1.
What are the key properties of (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 418.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-bromophenyl)-1,2,4-thiadiazol-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42278646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).