[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone

C16H20N4O2S — CID 97476532

IUPAC[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccsc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C16H20N4O2S/c1-10-17-15(19-18-10)6-14-13-2-4-20(7-12(13)8-22-14)16(21)11-3-5-23-9-11/h3,5,9,12-14H,2,4,6-8H2,1H3,(H,17,18,19)/t12-,13-,14+/m1/s1
InChIKeyRJLFKPXNMWSXMH-MCIONIFRSA-N
MW332.43 g/mol
LogP1.89
Rot. Bonds3

About [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone

[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone (PubChem CID 97476532) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
PubChem CID97476532
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccsc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C16H20N4O2S/c1-10-17-15(19-18-10)6-14-13-2-4-20(7-12(13)8-22-14)16(21)11-3-5-23-9-11/h3,5,9,12-14H,2,4,6-8H2,1H3,(H,17,18,19)/t12-,13-,14+/m1/s1
InChIKeyRJLFKPXNMWSXMH-MCIONIFRSA-N
XLogP1.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone (CID 97476532) is [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone is Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)c4ccsc4)CC[C@H]32)n[nH]1.
What is the InChIKey of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is RJLFKPXNMWSXMH-MCIONIFRSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10-17-15(19-18-10)6-14-13-2-4-20(7-12(13)8-22-14)16(21)11-3-5-23-9-11/h3,5,9,12-14H,2,4,6-8H2,1H3,(H,17,18,19)/t12-,13-,14+/m1/s1.
What are the key properties of [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone?
[(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 332.43 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7aR)-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97476532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).