[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone

C18H21N3O2S — CID 97421559

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C18H21N3O2S/c22-17(16-10-24-13-20-16)21-8-14-4-3-6-18(14,11-21)12-23-9-15-5-1-2-7-19-15/h1-2,5,7,10,13-14H,3-4,6,8-9,11-12H2/t14-,18+/m1/s1
InChIKeyVNGJPAYNMAJTNH-KDOFPFPSSA-N
MW343.45 g/mol
LogP3.00
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97421559) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97421559
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C18H21N3O2S/c22-17(16-10-24-13-20-16)21-8-14-4-3-6-18(14,11-21)12-23-9-15-5-1-2-7-19-15/h1-2,5,7,10,13-14H,3-4,6,8-9,11-12H2/t14-,18+/m1/s1
InChIKeyVNGJPAYNMAJTNH-KDOFPFPSSA-N
XLogP3.00
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone (CID 97421559) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is VNGJPAYNMAJTNH-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(16-10-24-13-20-16)21-8-14-4-3-6-18(14,11-21)12-23-9-15-5-1-2-7-19-15/h1-2,5,7,10,13-14H,3-4,6,8-9,11-12H2/t14-,18+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 343.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97421559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).