N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide

C20H27N5O4 — CID 73138733

IUPACN-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1COC2C1OCC2n1cc(CN(C)Cc2ccccc2)nn1
InChIInChI=1S/C20H27N5O4/c1-24(8-14-6-4-3-5-7-14)9-15-10-25(23-22-15)17-12-29-19-16(11-28-20(17)19)21-18(26)13-27-2/h3-7,10,16-17,19-20H,8-9,11-13H2,1-2H3,(H,21,26)
InChIKeyYMHGSROJFURIQB-UHFFFAOYSA-N
MW401.47 g/mol
LogP0.38
Rot. Bonds8

About N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide

N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide (PubChem CID 73138733) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
PubChem CID73138733
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC NameN-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)NC1COC2C1OCC2n1cc(CN(C)Cc2ccccc2)nn1
InChIInChI=1S/C20H27N5O4/c1-24(8-14-6-4-3-5-7-14)9-15-10-25(23-22-15)17-12-29-19-16(11-28-20(17)19)21-18(26)13-27-2/h3-7,10,16-17,19-20H,8-9,11-13H2,1-2H3,(H,21,26)
InChIKeyYMHGSROJFURIQB-UHFFFAOYSA-N
XLogP0.38
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide with MolForge

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Related Compounds

2-[2-[[(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 11912015
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912017
N-[(3S,3aR,6S,6aR)-6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11886687
(3S,3aR,6S,6aR)-6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 11912025
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886758
N-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 162916089
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
N-[6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134920
3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 73134871
N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 163174212
[3-[4-[(dimethylamino)methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73134873

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide (CID 73138733) is N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide is COCC(=O)NC1COC2C1OCC2n1cc(CN(C)Cc2ccccc2)nn1.
What is the InChIKey of N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?
The InChIKey is YMHGSROJFURIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-24(8-14-6-4-3-5-7-14)9-15-10-25(23-22-15)17-12-29-19-16(11-28-20(17)19)21-18(26)13-27-2/h3-7,10,16-17,19-20H,8-9,11-13H2,1-2H3,(H,21,26).
What are the key properties of N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide?
N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide has a molecular weight of 401.47 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 73138733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).