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

C17H26N4O3 — CID 11912008

IUPACN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C17H26N4O3/c1-11(22)18-14-9-23-17-15(10-24-16(14)17)21-8-13(19-20-21)7-12-5-3-2-4-6-12/h8,12,14-17H,2-7,9-10H2,1H3,(H,18,22)/t14-,15-,16+,17+/m0/s1
InChIKeyOLMHKEURYQJLTO-MWDXBVQZSA-N
MW334.42 g/mol
LogP1.24
Rot. Bonds4

About 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

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 (PubChem CID 11912008) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
PubChem CID11912008
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-[(3S,3aR,6S,6aR)-6-[4-(cyclohexylmethyl)triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1
InChIInChI=1S/C17H26N4O3/c1-11(22)18-14-9-23-17-15(10-24-16(14)17)21-8-13(19-20-21)7-12-5-3-2-4-6-12/h8,12,14-17H,2-7,9-10H2,1H3,(H,18,22)/t14-,15-,16+,17+/m0/s1
InChIKeyOLMHKEURYQJLTO-MWDXBVQZSA-N
XLogP1.24
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1.
What is the InChIKey of 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?
The InChIKey is OLMHKEURYQJLTO-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-11(22)18-14-9-23-17-15(10-24-16(14)17)21-8-13(19-20-21)7-12-5-3-2-4-6-12/h8,12,14-17H,2-7,9-10H2,1H3,(H,18,22)/t14-,15-,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 334.42 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11912008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).