(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

C14H17N3O2S2 — CID 97018585

IUPAC(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESc1cc(-c2nc(CN3CCS[C@@H]4COCC[C@@H]43)no2)cs1
InChIInChI=1S/C14H17N3O2S2/c1-4-18-8-12-11(1)17(3-6-21-12)7-13-15-14(19-16-13)10-2-5-20-9-10/h2,5,9,11-12H,1,3-4,6-8H2/t11-,12+/m0/s1
InChIKeyTVNXGPWXYYYRPN-NWDGAFQWSA-N
MW323.44 g/mol
LogP2.50
Rot. Bonds3

About (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine

(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (PubChem CID 97018585) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.

Molecular Properties

Compound Name(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
PubChem CID97018585
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine
SMILESc1cc(-c2nc(CN3CCS[C@@H]4COCC[C@@H]43)no2)cs1
InChIInChI=1S/C14H17N3O2S2/c1-4-18-8-12-11(1)17(3-6-21-12)7-13-15-14(19-16-13)10-2-5-20-9-10/h2,5,9,11-12H,1,3-4,6-8H2/t11-,12+/m0/s1
InChIKeyTVNXGPWXYYYRPN-NWDGAFQWSA-N
XLogP2.50
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 62273216
[3-methyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 102789048
(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124775386
[4-ethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]methanamine
CID 103353164
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-5-thiophen-3-yl-1,2,4-oxadiazole
CID 115314458
1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62654121
methyl (2R)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-2-carboxylate
CID 81470168
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
7-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 75430107
(3R)-3-phenyl-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
CID 97236214
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 112815198
3-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 66208449

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The IUPAC name of (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine (CID 97018585) is (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine.
What is the SMILES notation for (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The canonical SMILES for (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is c1cc(-c2nc(CN3CCS[C@@H]4COCC[C@@H]43)no2)cs1.
What is the InChIKey of (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
The InChIKey is TVNXGPWXYYYRPN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-4-18-8-12-11(1)17(3-6-21-12)7-13-15-14(19-16-13)10-2-5-20-9-10/h2,5,9,11-12H,1,3-4,6-8H2/t11-,12+/m0/s1.
What are the key properties of (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine?
(4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine has a molecular weight of 323.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazine is sourced from PubChem (CID 97018585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).