3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide

C20H22N2O4 — CID 72857736

IUPAC3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)N[C@H]3COC[C@H]3Cc3cc(C)no3)c(C)c2c1
InChIInChI=1S/C20H22N2O4/c1-11-4-5-18-16(6-11)13(3)19(25-18)20(23)21-17-10-24-9-14(17)8-15-7-12(2)22-26-15/h4-7,14,17H,8-10H2,1-3H3,(H,21,23)/t14-,17+/m1/s1
InChIKeyIEVAXPSJUHPOBH-PBHICJAKSA-N
MW354.41 g/mol
LogP3.33
Rot. Bonds4

About 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide

3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 72857736) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID72857736
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)N[C@H]3COC[C@H]3Cc3cc(C)no3)c(C)c2c1
InChIInChI=1S/C20H22N2O4/c1-11-4-5-18-16(6-11)13(3)19(25-18)20(23)21-17-10-24-9-14(17)8-15-7-12(2)22-26-15/h4-7,14,17H,8-10H2,1-3H3,(H,21,23)/t14-,17+/m1/s1
InChIKeyIEVAXPSJUHPOBH-PBHICJAKSA-N
XLogP3.33
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide (CID 72857736) is 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)N[C@H]3COC[C@H]3Cc3cc(C)no3)c(C)c2c1.
What is the InChIKey of 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is IEVAXPSJUHPOBH-PBHICJAKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-11-4-5-18-16(6-11)13(3)19(25-18)20(23)21-17-10-24-9-14(17)8-15-7-12(2)22-26-15/h4-7,14,17H,8-10H2,1-3H3,(H,21,23)/t14-,17+/m1/s1.
What are the key properties of 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide?
3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 72857736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).