N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide

C22H22N4O4 — CID 11911721

IUPACN-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C22H22N4O4/c1-28-16-9-7-15(8-10-16)22(27)23-18-12-29-21-19(13-30-20(18)21)26-11-17(24-25-26)14-5-3-2-4-6-14/h2-11,18-21H,12-13H2,1H3,(H,23,27)/t18-,19-,20+,21+/m0/s1
InChIKeyNLCDYQGPBIYMLS-UWHLTILDSA-N
MW406.44 g/mol
LogP2.09
Rot. Bonds5

About N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide

N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (PubChem CID 11911721) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
PubChem CID11911721
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C22H22N4O4/c1-28-16-9-7-15(8-10-16)22(27)23-18-12-29-21-19(13-30-20(18)21)26-11-17(24-25-26)14-5-3-2-4-6-14/h2-11,18-21H,12-13H2,1H3,(H,23,27)/t18-,19-,20+,21+/m0/s1
InChIKeyNLCDYQGPBIYMLS-UWHLTILDSA-N
XLogP2.09
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide (CID 11911721) is N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
The InChIKey is NLCDYQGPBIYMLS-UWHLTILDSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-28-16-9-7-15(8-10-16)22(27)23-18-12-29-21-19(13-30-20(18)21)26-11-17(24-25-26)14-5-3-2-4-6-14/h2-11,18-21H,12-13H2,1H3,(H,23,27)/t18-,19-,20+,21+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide?
N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide has a molecular weight of 406.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 11911721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).