[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone

C18H27N3O2S — CID 97380050

IUPAC[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3Cc3cccs3)O2)CC1
InChIInChI=1S/C18H27N3O2S/c1-19-8-10-20(11-9-19)18(22)17-5-4-15-16(23-17)6-7-21(15)13-14-3-2-12-24-14/h2-3,12,15-17H,4-11,13H2,1H3/t15-,16-,17+/m1/s1
InChIKeyUBJAPOAZKAPHIY-ZACQAIPSSA-N
MW349.50 g/mol
LogP1.64
Rot. Bonds3

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

[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97380050) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97380050
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3Cc3cccs3)O2)CC1
InChIInChI=1S/C18H27N3O2S/c1-19-8-10-20(11-9-19)18(22)17-5-4-15-16(23-17)6-7-21(15)13-14-3-2-12-24-14/h2-3,12,15-17H,4-11,13H2,1H3/t15-,16-,17+/m1/s1
InChIKeyUBJAPOAZKAPHIY-ZACQAIPSSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aS,5S,7aS)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124786607
[(3aR,5S,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823884
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155841576
[(3aR,5R,7aR)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 97380196
[(3aS,5S,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 124787834
(3aR,5S,7aR)-5-(methoxymethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124790695
(3aR,5R,7aR)-1-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97387916
(2S,3aR,6aR)-N-[2-(dimethylamino)ethyl]-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124804615
1-[(3aR,5R,7aR)-5-(4-methylpiperazine-1-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
CID 155876819
[(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 124821562
[(2R,3aS,6aS)-4-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 171685843
(2S,3aR,6aR)-N-(pyrimidin-2-ylmethyl)-4-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 124781535

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 97380050) is [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3Cc3cccs3)O2)CC1.
What is the InChIKey of [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UBJAPOAZKAPHIY-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-19-8-10-20(11-9-19)18(22)17-5-4-15-16(23-17)6-7-21(15)13-14-3-2-12-24-14/h2-3,12,15-17H,4-11,13H2,1H3/t15-,16-,17+/m1/s1.
What are the key properties of [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 349.50 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,7aR)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97380050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).