1-[(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]-2-thiophen-3-ylethanone

C17H22N4O2S — CID 97476220

IUPAC1-[(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]-2-thiophen-3-ylethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)Cc4ccsc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-11-18-16(20-19-11)7-15-14-2-4-21(8-13(14)9-23-15)17(22)6-12-3-5-24-10-12/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,18,19,20)/t13-,14-,15+/m1/s1
InChIKeyXGSBQNRATNFJJP-KFWWJZLASA-N
MW346.46 g/mol
LogP1.82
Rot. Bonds4

About 1-[(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]-2-thiophen-3-ylethanone

1-[(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]-2-thiophen-3-ylethanone (PubChem CID 97476220) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[(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]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(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]-2-thiophen-3-ylethanone
PubChem CID97476220
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[(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]-2-thiophen-3-ylethanone
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(C(=O)Cc4ccsc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C17H22N4O2S/c1-11-18-16(20-19-11)7-15-14-2-4-21(8-13(14)9-23-15)17(22)6-12-3-5-24-10-12/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,18,19,20)/t13-,14-,15+/m1/s1
InChIKeyXGSBQNRATNFJJP-KFWWJZLASA-N
XLogP1.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(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]-2-thiophen-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(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]-2-thiophen-3-ylethanone (CID 97476220) is 1-[(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]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(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]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(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]-2-thiophen-3-ylethanone is Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)Cc4ccsc4)CC[C@H]32)n[nH]1.
What is the InChIKey of 1-[(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]-2-thiophen-3-ylethanone?
The InChIKey is XGSBQNRATNFJJP-KFWWJZLASA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-18-16(20-19-11)7-15-14-2-4-21(8-13(14)9-23-15)17(22)6-12-3-5-24-10-12/h3,5,10,13-15H,2,4,6-9H2,1H3,(H,18,19,20)/t13-,14-,15+/m1/s1.
What are the key properties of 1-[(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]-2-thiophen-3-ylethanone?
1-[(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]-2-thiophen-3-ylethanone has a molecular weight of 346.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97476220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).