N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide

C23H23N3O4 — CID 99807901

IUPACN-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)c1oc2c(C)ccc(C)c2c1C)c1noc(C)n1
InChIInChI=1S/C23H23N3O4/c1-12-10-11-13(2)20-18(12)14(3)21(29-20)23(27)25-19(22-24-15(4)30-26-22)16-8-6-7-9-17(16)28-5/h6-11,19H,1-5H3,(H,25,27)/t19-/m0/s1
InChIKeyYHPXCKHYEXZTNZ-IBGZPJMESA-N
MW405.45 g/mol
LogP4.58
Rot. Bonds5

About N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide

N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 99807901) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
PubChem CID99807901
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccccc1[C@H](NC(=O)c1oc2c(C)ccc(C)c2c1C)c1noc(C)n1
InChIInChI=1S/C23H23N3O4/c1-12-10-11-13(2)20-18(12)14(3)21(29-20)23(27)25-19(22-24-15(4)30-26-22)16-8-6-7-9-17(16)28-5/h6-11,19H,1-5H3,(H,25,27)/t19-/m0/s1
InChIKeyYHPXCKHYEXZTNZ-IBGZPJMESA-N
XLogP4.58
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylbut-2-enamide
CID 95380039
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-carboxamide
CID 95380003
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5-thiadiazole-3-carboxamide
CID 124560939
3-fluoro-N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 95380015
(2S)-N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylbutanamide
CID 95380023
N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-indole-7-carboxamide
CID 96563433
3-cyano-N-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 95379991
3-(2-aminophenyl)-N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]propanamide;hydrochloride
CID 120610826
1-[(R)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 95769889
N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolidine-3-carboxamide
CID 134068676
(2S)-N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]morpholine-2-carboxamide
CID 124687547
3-amino-N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 119787151

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide (CID 99807901) is N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide is COc1ccccc1[C@H](NC(=O)c1oc2c(C)ccc(C)c2c1C)c1noc(C)n1.
What is the InChIKey of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is YHPXCKHYEXZTNZ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23N3O4/c1-12-10-11-13(2)20-18(12)14(3)21(29-20)23(27)25-19(22-24-15(4)30-26-22)16-8-6-7-9-17(16)28-5/h6-11,19H,1-5H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 99807901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).