(3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H17N3O5S — CID 99998618

IUPAC(3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1noc(-c2c(NC(=O)[C@H]3COc4ccccc4O3)sc3c2CCOC3)n1
InChIInChI=1S/C19H17N3O5S/c1-10-20-18(27-22-10)16-11-6-7-24-9-15(11)28-19(16)21-17(23)14-8-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-9H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyJGEMLVBZVMKFHR-CQSZACIVSA-N
MW399.43 g/mol
LogP2.96
Rot. Bonds3

About (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 99998618) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID99998618
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name(3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1noc(-c2c(NC(=O)[C@H]3COc4ccccc4O3)sc3c2CCOC3)n1
InChIInChI=1S/C19H17N3O5S/c1-10-20-18(27-22-10)16-11-6-7-24-9-15(11)28-19(16)21-17(23)14-8-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-9H2,1H3,(H,21,23)/t14-/m1/s1
InChIKeyJGEMLVBZVMKFHR-CQSZACIVSA-N
XLogP2.96
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7195558
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18580115
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8017115
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560797
methyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3396453
6-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 118158513
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2066146
(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835415
(3R)-N-[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1078106
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 99998618) is (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1noc(-c2c(NC(=O)[C@H]3COc4ccccc4O3)sc3c2CCOC3)n1.
What is the InChIKey of (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JGEMLVBZVMKFHR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-10-20-18(27-22-10)16-11-6-7-24-9-15(11)28-19(16)21-17(23)14-8-25-12-4-2-3-5-13(12)26-14/h2-5,14H,6-9H2,1H3,(H,21,23)/t14-/m1/s1.
What are the key properties of (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 99998618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).