2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide

C27H24N6O3 — CID 647425

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIInChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35)
InChIKeyVMNJCMKMYUPVQX-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.82
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (PubChem CID 647425) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
PubChem CID647425
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1
InChIInChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35)
InChIKeyVMNJCMKMYUPVQX-UHFFFAOYSA-N
XLogP3.82
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)quinoxaline-6-carboxamide
CID 2978966
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
CID 155289416
ALP-POS-02c6a514-57
CID 156906932
(2E)-2-cyano-3-[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 829165
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
CID 3180466
7-[(3-acetylphenyl)amino]-6-(2-furylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 3237159
N-Furan-2-ylmethyl-2-(3-propionyl-indol-1-yl)-acetamide
CID 955329
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 156893039
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyrazin-2-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 156893928
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-pyrrol-1-ylphenyl)furan-2-carboxamide
CID 167098835
2-Amino-N-furan-2-ylmethyl-3-(1H-indol-3-yl)-propionamide
CID 582509
5-tert-butyl-N-[4-methyl-3-[4-(5-piperazin-1-yl-3-pyridinyl)triazol-1-yl]phenyl]furan-2-carboxamide
CID 53464412

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (CID 647425) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The InChIKey is VMNJCMKMYUPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide has a molecular weight of 480.53 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 647425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).