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

C26H24N6O4 — CID 38345754

IUPAC1-[(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
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1
InChIInChI=1S/C26H24N6O4/c33-26(27-18-11-13-20(14-12-18)36-19-9-5-2-6-10-19)28-21-15-34-24-22(16-35-23(21)24)32-25(29-30-31-32)17-7-3-1-4-8-17/h1-14,21-24H,15-16H2,(H2,27,28,33)/t21-,22-,23+,24+/m0/s1
InChIKeyXTSWOLHPUVNBMT-CJRSTVEYSA-N
MW484.52 g/mol
LogP3.66
Rot. Bonds6

About 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

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 (PubChem CID 38345754) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID38345754
Molecular FormulaC26H24N6O4
Molecular Weight484.52 g/mol
Exact Mass484.19
IUPAC Name1-[(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
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1
InChIInChI=1S/C26H24N6O4/c33-26(27-18-11-13-20(14-12-18)36-19-9-5-2-6-10-19)28-21-15-34-24-22(16-35-23(21)24)32-25(29-30-31-32)17-7-3-1-4-8-17/h1-14,21-24H,15-16H2,(H2,27,28,33)/t21-,22-,23+,24+/m0/s1
InChIKeyXTSWOLHPUVNBMT-CJRSTVEYSA-N
XLogP3.66
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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,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]-3-phenylurea
CID 11887248
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
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
1-[(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]-3-(4-methoxyphenyl)urea
CID 11887255
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
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-[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
[(3R,3aR,6R,6aR)-3-(5-phenyltetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 163169989
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
[(3S,3aR,6R,6aS)-3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11886067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XTSWOLHPUVNBMT-CJRSTVEYSA-N. The full InChI is InChI=1S/C26H24N6O4/c33-26(27-18-11-13-20(14-12-18)36-19-9-5-2-6-10-19)28-21-15-34-24-22(16-35-23(21)24)32-25(29-30-31-32)17-7-3-1-4-8-17/h1-14,21-24H,15-16H2,(H2,27,28,33)/t21-,22-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 38345754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).