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

C21H21N5O4 — CID 11887281

IUPACN-[(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
SMILESCOc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H21N5O4/c1-28-15-9-5-8-14(10-15)20-23-24-25-26(20)17-12-30-18-16(11-29-19(17)18)22-21(27)13-6-3-2-4-7-13/h2-10,16-19H,11-12H2,1H3,(H,22,27)/t16-,17-,18+,19+/m0/s1
InChIKeyAWDWOLBYKAOSFE-INDMIFKZSA-N
MW407.43 g/mol
LogP1.49
Rot. Bonds5

About 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

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 (PubChem CID 11887281) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11887281
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[(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
SMILESCOc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H21N5O4/c1-28-15-9-5-8-14(10-15)20-23-24-25-26(20)17-12-30-18-16(11-29-19(17)18)22-21(27)13-6-3-2-4-7-13/h2-10,16-19H,11-12H2,1H3,(H,22,27)/t16-,17-,18+,19+/m0/s1
InChIKeyAWDWOLBYKAOSFE-INDMIFKZSA-N
XLogP1.49
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
4-methoxy-N-[6-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide
CID 73134395
N-[6-[5-[4-(dimethylamino)phenyl]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73131095
N-[(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]-4-methoxybenzamide
CID 11867512
1-[6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73135082
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,6S,6aR)-6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzamide
CID 11886181
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]naphthalene-2-sulfonamide
CID 11887301
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,3aS,6R,6aR)-6-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-cyanobenzenesulfonamide
CID 162810772
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
N-[6-[5-[3-(dimethylamino)phenoxy]tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methoxybenzamide
CID 73132293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is AWDWOLBYKAOSFE-INDMIFKZSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-28-15-9-5-8-14(10-15)20-23-24-25-26(20)17-12-30-18-16(11-29-19(17)18)22-21(27)13-6-3-2-4-7-13/h2-10,16-19H,11-12H2,1H3,(H,22,27)/t16-,17-,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 407.43 g/mol, XLogP of 1.49, 5 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-[5-(3-methoxyphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]benzamide is sourced from PubChem (CID 11887281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).