[(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone

C17H25N3O3S — CID 124802568

IUPAC[(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@@H]32)cs1
InChIInChI=1S/C17H25N3O3S/c1-12-18-13(11-24-12)10-19-8-6-15-14(19)4-5-16(23-15)17(21)20-7-2-3-9-22-20/h11,14-16H,2-10H2,1H3/t14-,15-,16+/m0/s1
InChIKeyMXZJYWIJXNPRTR-HRCADAONSA-N
MW351.47 g/mol
LogP2.13
Rot. Bonds3

About [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone

[(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone (PubChem CID 124802568) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
PubChem CID124802568
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
SMILESCc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@@H]32)cs1
InChIInChI=1S/C17H25N3O3S/c1-12-18-13(11-24-12)10-19-8-6-15-14(19)4-5-16(23-15)17(21)20-7-2-3-9-22-20/h11,14-16H,2-10H2,1H3/t14-,15-,16+/m0/s1
InChIKeyMXZJYWIJXNPRTR-HRCADAONSA-N
XLogP2.13
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone (CID 124802568) is [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone is Cc1nc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCCO4)CC[C@@H]32)cs1.
What is the InChIKey of [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
The InChIKey is MXZJYWIJXNPRTR-HRCADAONSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-18-13(11-24-12)10-19-8-6-15-14(19)4-5-16(23-15)17(21)20-7-2-3-9-22-20/h11,14-16H,2-10H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone?
[(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone has a molecular weight of 351.47 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aS)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 124802568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).