1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone

C17H21N3O3S — CID 97367235

IUPAC1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone
SMILESCc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@@H]32)o1
InChIInChI=1S/C17H21N3O3S/c1-11-18-19-17(23-11)13-3-6-22-15-2-5-20(9-14(13)15)16(21)8-12-4-7-24-10-12/h4,7,10,13-15H,2-3,5-6,8-9H2,1H3/t13-,14-,15-/m1/s1
InChIKeyNDGHXLQREZFLHA-RBSFLKMASA-N
MW347.44 g/mol
LogP2.40
Rot. Bonds3

About 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone

1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone (PubChem CID 97367235) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone
PubChem CID97367235
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone
SMILESCc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@@H]32)o1
InChIInChI=1S/C17H21N3O3S/c1-11-18-19-17(23-11)13-3-6-22-15-2-5-20(9-14(13)15)16(21)8-12-4-7-24-10-12/h4,7,10,13-15H,2-3,5-6,8-9H2,1H3/t13-,14-,15-/m1/s1
InChIKeyNDGHXLQREZFLHA-RBSFLKMASA-N
XLogP2.40
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone (CID 97367235) is 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone is Cc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)Cc4ccsc4)C[C@@H]32)o1.
What is the InChIKey of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
The InChIKey is NDGHXLQREZFLHA-RBSFLKMASA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-18-19-17(23-11)13-3-6-22-15-2-5-20(9-14(13)15)16(21)8-12-4-7-24-10-12/h4,7,10,13-15H,2-3,5-6,8-9H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone?
1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone has a molecular weight of 347.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aS,8aR)-4-(5-methyl-1,3,4-oxadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97367235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).