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

C18H27N3O2S — CID 97362678

IUPAC1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
SMILESCN1CCN([C@@H]2CN(C(=O)Cc3ccsc3)[C@@H]3CCCO[C@H]23)CC1
InChIInChI=1S/C18H27N3O2S/c1-19-5-7-20(8-6-19)16-12-21(15-3-2-9-23-18(15)16)17(22)11-14-4-10-24-13-14/h4,10,13,15-16,18H,2-3,5-9,11-12H2,1H3/t15-,16-,18+/m1/s1
InChIKeyYKVFMOYKTXUBFR-NUJGCVRESA-N
MW349.50 g/mol
LogP1.30
Rot. Bonds3

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

1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone (PubChem CID 97362678) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
PubChem CID97362678
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
SMILESCN1CCN([C@@H]2CN(C(=O)Cc3ccsc3)[C@@H]3CCCO[C@H]23)CC1
InChIInChI=1S/C18H27N3O2S/c1-19-5-7-20(8-6-19)16-12-21(15-3-2-9-23-18(15)16)17(22)11-14-4-10-24-13-14/h4,10,13,15-16,18H,2-3,5-9,11-12H2,1H3/t15-,16-,18+/m1/s1
InChIKeyYKVFMOYKTXUBFR-NUJGCVRESA-N
XLogP1.30
TPSA36.02 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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone (CID 97362678) is 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone is CN1CCN([C@@H]2CN(C(=O)Cc3ccsc3)[C@@H]3CCCO[C@H]23)CC1.
What is the InChIKey of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is YKVFMOYKTXUBFR-NUJGCVRESA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-19-5-7-20(8-6-19)16-12-21(15-3-2-9-23-18(15)16)17(22)11-14-4-10-24-13-14/h4,10,13,15-16,18H,2-3,5-9,11-12H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone?
1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 349.50 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97362678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).