(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

C19H23N3O2S — CID 124781992

IUPAC(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCc1cccs1)[C@@]12COC[C@@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C19H23N3O2S/c23-18(21-8-5-17-2-1-9-25-17)19-13-22(11-16(19)12-24-14-19)10-15-3-6-20-7-4-15/h1-4,6-7,9,16H,5,8,10-14H2,(H,21,23)/t16-,19-/m0/s1
InChIKeyNYLBWHZNIPYEIF-LPHOPBHVSA-N
MW357.48 g/mol
LogP1.95
Rot. Bonds6

About (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 124781992) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
PubChem CID124781992
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCc1cccs1)[C@@]12COC[C@@H]1CN(Cc1ccncc1)C2
InChIInChI=1S/C19H23N3O2S/c23-18(21-8-5-17-2-1-9-25-17)19-13-22(11-16(19)12-24-14-19)10-15-3-6-20-7-4-15/h1-4,6-7,9,16H,5,8,10-14H2,(H,21,23)/t16-,19-/m0/s1
InChIKeyNYLBWHZNIPYEIF-LPHOPBHVSA-N
XLogP1.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023920
(3aR,6aR)-5-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422317
2-[(3aS,6aR)-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 97475175
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
(3aR,6aR)-5-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 127021720
2-[(3aR,6aS)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 124792791
(3aR,6aR)-N-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127022519
(3aR,6aR)-N-(2-methoxyethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97474471
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808830
(3aR,6aR)-N-(3,3-difluorocyclobutyl)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422365
methyl 2-[[(3aS,6aS)-5-(9H-fluoren-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carbonyl]amino]acetate
CID 170511827

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide (CID 124781992) is (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is O=C(NCCc1cccs1)[C@@]12COC[C@@H]1CN(Cc1ccncc1)C2.
What is the InChIKey of (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is NYLBWHZNIPYEIF-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-18(21-8-5-17-2-1-9-25-17)19-13-22(11-16(19)12-24-14-19)10-15-3-6-20-7-4-15/h1-4,6-7,9,16H,5,8,10-14H2,(H,21,23)/t16-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(pyridin-4-ylmethyl)-N-(2-thiophen-2-ylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 124781992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).