[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone

C18H27N3O2S — CID 97380242

IUPAC[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3nccs3)O2)CC1
InChIInChI=1S/C18H27N3O2S/c1-13-4-8-20(9-5-13)18(22)16-3-2-14-15(23-16)6-10-21(14)12-17-19-7-11-24-17/h7,11,13-16H,2-6,8-10,12H2,1H3/t14-,15-,16-/m1/s1
InChIKeyZOZVQRZSJMYXTF-BZUAXINKSA-N
MW349.50 g/mol
LogP2.52
Rot. Bonds3

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

[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 97380242) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID97380242
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3nccs3)O2)CC1
InChIInChI=1S/C18H27N3O2S/c1-13-4-8-20(9-5-13)18(22)16-3-2-14-15(23-16)6-10-21(14)12-17-19-7-11-24-17/h7,11,13-16H,2-6,8-10,12H2,1H3/t14-,15-,16-/m1/s1
InChIKeyZOZVQRZSJMYXTF-BZUAXINKSA-N
XLogP2.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 97380242) is [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3nccs3)O2)CC1.
What is the InChIKey of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ZOZVQRZSJMYXTF-BZUAXINKSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13-4-8-20(9-5-13)18(22)16-3-2-14-15(23-16)6-10-21(14)12-17-19-7-11-24-17/h7,11,13-16H,2-6,8-10,12H2,1H3/t14-,15-,16-/m1/s1.
What are the key properties of [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone?
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 349.50 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 97380242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).