[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C17H20N4O2S — CID 98896440

IUPAC[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H]3COC[C@]3(CNc3ccccn3)C2)cs1
InChIInChI=1S/C17H20N4O2S/c1-12-20-14(8-24-12)16(22)21-6-13-7-23-11-17(13,10-21)9-19-15-4-2-3-5-18-15/h2-5,8,13H,6-7,9-11H2,1H3,(H,18,19)/t13-,17+/m1/s1
InChIKeyRGWQFKKGQHYHLG-DYVFJYSZSA-N
MW344.44 g/mol
LogP2.05
Rot. Bonds4

About [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 98896440) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID98896440
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H]3COC[C@]3(CNc3ccccn3)C2)cs1
InChIInChI=1S/C17H20N4O2S/c1-12-20-14(8-24-12)16(22)21-6-13-7-23-11-17(13,10-21)9-19-15-4-2-3-5-18-15/h2-5,8,13H,6-7,9-11H2,1H3,(H,18,19)/t13-,17+/m1/s1
InChIKeyRGWQFKKGQHYHLG-DYVFJYSZSA-N
XLogP2.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 98896440) is [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2C[C@@H]3COC[C@]3(CNc3ccccn3)C2)cs1.
What is the InChIKey of [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is RGWQFKKGQHYHLG-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-12-20-14(8-24-12)16(22)21-6-13-7-23-11-17(13,10-21)9-19-15-4-2-3-5-18-15/h2-5,8,13H,6-7,9-11H2,1H3,(H,18,19)/t13-,17+/m1/s1.
What are the key properties of [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 344.44 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-[(pyridin-2-ylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 98896440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).