3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide

C20H22N6O3 — CID 97072599

IUPAC3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)oc2c(C)cccc12
InChIInChI=1S/C20H22N6O3/c1-10(2)8-14(20-24-18(26-29-20)17-21-9-22-25-17)23-19(27)16-12(4)13-7-5-6-11(3)15(13)28-16/h5-7,9-10,14H,8H2,1-4H3,(H,23,27)(H,21,22,25)/t14-/m1/s1
InChIKeyUJGRRIFRVDEKFT-CQSZACIVSA-N
MW394.44 g/mol
LogP3.73
Rot. Bonds6

About 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide

3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide (PubChem CID 97072599) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
PubChem CID97072599
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)oc2c(C)cccc12
InChIInChI=1S/C20H22N6O3/c1-10(2)8-14(20-24-18(26-29-20)17-21-9-22-25-17)23-19(27)16-12(4)13-7-5-6-11(3)15(13)28-16/h5-7,9-10,14H,8H2,1-4H3,(H,23,27)(H,21,22,25)/t14-/m1/s1
InChIKeyUJGRRIFRVDEKFT-CQSZACIVSA-N
XLogP3.73
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
1-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-(pyridin-3-ylmethyl)urea
CID 97257475
2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 97241337
1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75444060
1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
CID 75388189
(2S,4S)-2-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]piperidine-4-carboxamide
CID 120639973
1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75453171
cis-(1S,2R)-2-(5-methylthiophen-2-yl)-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]cyclopropane-1-carboxamide
CID 124840873
6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 97080737
6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine
CID 97257172
butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
CID 97349345
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide (CID 97072599) is 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](CC(C)C)c2nc(-c3ncn[nH]3)no2)oc2c(C)cccc12.
What is the InChIKey of 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide?
The InChIKey is UJGRRIFRVDEKFT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-10(2)8-14(20-24-18(26-29-20)17-21-9-22-25-17)23-19(27)16-12(4)13-7-5-6-11(3)15(13)28-16/h5-7,9-10,14H,8H2,1-4H3,(H,23,27)(H,21,22,25)/t14-/m1/s1.
What are the key properties of 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide?
3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 97072599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).