[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone

C18H27N3O2S — CID 97366741

IUPAC[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2C[C@@H]3CCN(Cc4nccs4)C[C@H]3O2)CC1
InChIInChI=1S/C18H27N3O2S/c1-13-2-7-21(8-3-13)18(22)15-10-14-4-6-20(11-16(14)23-15)12-17-19-5-9-24-17/h5,9,13-16H,2-4,6-8,10-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyYVULARZQQNQPOA-HRCADAONSA-N
MW349.50 g/mol
LogP2.38
Rot. Bonds3

About [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone

[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 97366741) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID97366741
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@@H]2C[C@@H]3CCN(Cc4nccs4)C[C@H]3O2)CC1
InChIInChI=1S/C18H27N3O2S/c1-13-2-7-21(8-3-13)18(22)15-10-14-4-6-20(11-16(14)23-15)12-17-19-5-9-24-17/h5,9,13-16H,2-4,6-8,10-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyYVULARZQQNQPOA-HRCADAONSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 97366741) is [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@@H]2C[C@@H]3CCN(Cc4nccs4)C[C@H]3O2)CC1.
What is the InChIKey of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is YVULARZQQNQPOA-HRCADAONSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13-2-7-21(8-3-13)18(22)15-10-14-4-6-20(11-16(14)23-15)12-17-19-5-9-24-17/h5,9,13-16H,2-4,6-8,10-12H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 349.50 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 97366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).