3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

C22H27N5O3 — CID 169416855

IUPAC3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCc1cn(CCNC(=O)C2CCC(NC(=O)c3oc4ccccc4c3C)CC2)nn1
InChIInChI=1S/C22H27N5O3/c1-14-13-27(26-25-14)12-11-23-21(28)16-7-9-17(10-8-16)24-22(29)20-15(2)18-5-3-4-6-19(18)30-20/h3-6,13,16-17H,7-12H2,1-2H3,(H,23,28)(H,24,29)
InChIKeySELHVGLOGODREJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.75
Rot. Bonds6

About 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide (PubChem CID 169416855) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
PubChem CID169416855
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide
SMILESCc1cn(CCNC(=O)C2CCC(NC(=O)c3oc4ccccc4c3C)CC2)nn1
InChIInChI=1S/C22H27N5O3/c1-14-13-27(26-25-14)12-11-23-21(28)16-7-9-17(10-8-16)24-22(29)20-15(2)18-5-3-4-6-19(18)30-20/h3-6,13,16-17H,7-12H2,1-2H3,(H,23,28)(H,24,29)
InChIKeySELHVGLOGODREJ-UHFFFAOYSA-N
XLogP2.75
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]-N-[2-(4-methyltriazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 169422397
(3S)-1-(2-methoxyethyl)-N-[2-(4-methyltriazol-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 124846690
N-[4-[(3-methyl-1-benzofuran-2-yl)methylcarbamoyl]cyclohexyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 169417784
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 35337998
N-[2-(cycloheptylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 119621397
N-[2-(aminomethyl)cyclopentyl]-3-methyl-1-benzofuran-2-carboxamide
CID 119605138
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 47063757
N-(2-amino-1-cyclohexylethyl)-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119592038
1-[2-(cyclobutanecarbonylamino)ethyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 26325576
N-(4-aminocyclohexyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119477940
3-methyl-N-[(1R,2R)-2-propylcyclopropyl]-1-benzofuran-2-carboxamide
CID 100629753
N-cyclopropyl-5-(3-methyl-1-benzofuran-2-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide
CID 131693071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide (CID 169416855) is 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide is Cc1cn(CCNC(=O)C2CCC(NC(=O)c3oc4ccccc4c3C)CC2)nn1.
What is the InChIKey of 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
The InChIKey is SELHVGLOGODREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14-13-27(26-25-14)12-11-23-21(28)16-7-9-17(10-8-16)24-22(29)20-15(2)18-5-3-4-6-19(18)30-20/h3-6,13,16-17H,7-12H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[2-(4-methyltriazol-1-yl)ethylcarbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 169416855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).