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

C16H19N5O4 — CID 162916089

IUPACN-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1
InChIInChI=1S/C16H19N5O4/c1-23-9-13(22)17-11-7-24-15-12(8-25-14(11)15)21-16(18-19-20-21)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-9H2,1H3,(H,17,22)/t11-,12+,14-,15+/m1/s1
InChIKeyLDBKDUOTXZVTTD-OSRDXIQISA-N
MW345.36 g/mol
LogP-0.19
Rot. Bonds5

About 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

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 (PubChem CID 162916089) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
PubChem CID162916089
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC NameN-[(3R,3aR,6S,6aS)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1
InChIInChI=1S/C16H19N5O4/c1-23-9-13(22)17-11-7-24-15-12(8-25-14(11)15)21-16(18-19-20-21)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-9H2,1H3,(H,17,22)/t11-,12+,14-,15+/m1/s1
InChIKeyLDBKDUOTXZVTTD-OSRDXIQISA-N
XLogP-0.19
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
CID 11886287
N-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 11887281
2-[[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoate
CID 11886286
1-[(3S,3aR,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 163446334
1-[(3S,3aR,6S,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(4-phenoxyphenyl)urea
CID 38345754
N-[(3S,3aR,6S,6aR)-6-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 11887241
N-[(3R,3aR,6S,6aS)-6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-phenoxyacetamide
CID 163155239
1-naphthalen-1-yl-3-[6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]urea
CID 73134378
1-[(3S,3aS,6R,6aR)-6-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylurea
CID 162804195
2-[2-[[(3S,3aR,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethoxy]acetic acid
CID 11886297
4-[[(3S,3aR,6S,6aR)-6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate
CID 11879663
1-[(3S,3aR,6S,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylurea
CID 40587815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LDBKDUOTXZVTTD-OSRDXIQISA-N. The full InChI is InChI=1S/C16H19N5O4/c1-23-9-13(22)17-11-7-24-15-12(8-25-14(11)15)21-16(18-19-20-21)10-5-3-2-4-6-10/h2-6,11-12,14-15H,7-9H2,1H3,(H,17,22)/t11-,12+,14-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 345.36 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162916089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).