[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone

C17H25N3O2S — CID 97460330

IUPAC[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
SMILESCN1CCN([C@@H]2CN(C(=O)c3ccsc3)[C@@H]3CCCO[C@H]23)CC1
InChIInChI=1S/C17H25N3O2S/c1-18-5-7-19(8-6-18)15-11-20(14-3-2-9-22-16(14)15)17(21)13-4-10-23-12-13/h4,10,12,14-16H,2-3,5-9,11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyWAIMMWCNICJHMY-OAGGEKHMSA-N
MW335.47 g/mol
LogP1.37
Rot. Bonds2

About [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone

[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone (PubChem CID 97460330) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
PubChem CID97460330
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone
SMILESCN1CCN([C@@H]2CN(C(=O)c3ccsc3)[C@@H]3CCCO[C@H]23)CC1
InChIInChI=1S/C17H25N3O2S/c1-18-5-7-19(8-6-18)15-11-20(14-3-2-9-22-16(14)15)17(21)13-4-10-23-12-13/h4,10,12,14-16H,2-3,5-9,11H2,1H3/t14-,15-,16+/m1/s1
InChIKeyWAIMMWCNICJHMY-OAGGEKHMSA-N
XLogP1.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone (CID 97460330) is [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone is CN1CCN([C@@H]2CN(C(=O)c3ccsc3)[C@@H]3CCCO[C@H]23)CC1.
What is the InChIKey of [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
The InChIKey is WAIMMWCNICJHMY-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-18-5-7-19(8-6-18)15-11-20(14-3-2-9-22-16(14)15)17(21)13-4-10-23-12-13/h4,10,12,14-16H,2-3,5-9,11H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone?
[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone has a molecular weight of 335.47 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97460330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).