N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide

C24H27N5O4 — CID 11911852

IUPACN-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C24H27N5O4/c1-28(2)18-10-8-16(9-11-18)24(30)25-20-14-32-23-21(15-33-22(20)23)29-12-17(26-27-29)13-31-19-6-4-3-5-7-19/h3-12,20-23H,13-15H2,1-2H3,(H,25,30)/t20-,21-,22+,23+/m0/s1
InChIKeyBAKRMIDOPGGMJG-MYDTUXCISA-N
MW449.51 g/mol
LogP2.06
Rot. Bonds7

About N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide

N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide (PubChem CID 11911852) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
PubChem CID11911852
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1
InChIInChI=1S/C24H27N5O4/c1-28(2)18-10-8-16(9-11-18)24(30)25-20-14-32-23-21(15-33-22(20)23)29-12-17(26-27-29)13-31-19-6-4-3-5-7-19/h3-12,20-23H,13-15H2,1-2H3,(H,25,30)/t20-,21-,22+,23+/m0/s1
InChIKeyBAKRMIDOPGGMJG-MYDTUXCISA-N
XLogP2.06
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide (CID 11911852) is N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(COc3ccccc3)nn2)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
The InChIKey is BAKRMIDOPGGMJG-MYDTUXCISA-N. The full InChI is InChI=1S/C24H27N5O4/c1-28(2)18-10-8-16(9-11-18)24(30)25-20-14-32-23-21(15-33-22(20)23)29-12-17(26-27-29)13-31-19-6-4-3-5-7-19/h3-12,20-23H,13-15H2,1-2H3,(H,25,30)/t20-,21-,22+,23+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide?
N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide has a molecular weight of 449.51 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 11911852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).