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

C22H28N4O4 — CID 163174212

IUPACN-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)C1CCCCC1
InChIInChI=1S/C22H28N4O4/c27-22(15-7-3-1-4-8-15)23-18-13-29-21-19(14-30-20(18)21)26-11-16(24-25-26)12-28-17-9-5-2-6-10-17/h2,5-6,9-11,15,18-21H,1,3-4,7-8,12-14H2,(H,23,27)/t18-,19+,20-,21+/m0/s1
InChIKeyWPCZMAUUVHBVSW-JSXRDJHFSA-N
MW412.49 g/mol
LogP2.26
Rot. Bonds6

About 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

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 (PubChem CID 163174212) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
PubChem CID163174212
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
SMILESO=C(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)C1CCCCC1
InChIInChI=1S/C22H28N4O4/c27-22(15-7-3-1-4-8-15)23-18-13-29-21-19(14-30-20(18)21)26-11-16(24-25-26)12-28-17-9-5-2-6-10-17/h2,5-6,9-11,15,18-21H,1,3-4,7-8,12-14H2,(H,23,27)/t18-,19+,20-,21+/m0/s1
InChIKeyWPCZMAUUVHBVSW-JSXRDJHFSA-N
XLogP2.26
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[4-(methoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134920
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-(trifluoromethyl)benzamide
CID 11941636
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
N-[(3R,3aR,6S,6aS)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]methanesulfonamide
CID 163140931
N-[(3S,3aR,6S,6aR)-6-(4-phenyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide
CID 11886725
N-[6-(5-phenoxytetrazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide
CID 73134436
N-[6-(4-benzyltriazol-1-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide;N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]butanamide;N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclohexanecarboxamide;N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopentanecarboxamide;N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]cyclopropanecarboxamide;N-[6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methylpropanamide
CID 162139022
N-[(3S,3aS,6R,6aR)-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]thiophene-2-sulfonamide
CID 163180607
N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 73138565
(3R,3aR,6S,6aS)-N-[[4-(dimethylamino)phenyl]methyl]-6-[4-(phenoxymethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 163121543
N-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
CID 11912008
methyl 1-[3-[(2-phenoxyacetyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
CID 73134944

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1cc(COc2ccccc2)nn1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is WPCZMAUUVHBVSW-JSXRDJHFSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-22(15-7-3-1-4-8-15)23-18-13-29-21-19(14-30-20(18)21)26-11-16(24-25-26)12-28-17-9-5-2-6-10-17/h2,5-6,9-11,15,18-21H,1,3-4,7-8,12-14H2,(H,23,27)/t18-,19+,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163174212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).