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

C27H24N6O4 — CID 645568

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)c1
InChIInChI=1S/C27H24N6O4/c1-36-21-9-4-8-20(15-21)33(25(34)18-32-24-12-3-2-11-23(24)30-31-32)26(19-7-5-13-28-16-19)27(35)29-17-22-10-6-14-37-22/h2-16,26H,17-18H2,1H3,(H,29,35)
InChIKeySGOUGUNLQCNCNY-UHFFFAOYSA-N
MW496.53 g/mol
LogP3.52
Rot. Bonds9

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

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (PubChem CID 645568) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
PubChem CID645568
Molecular FormulaC27H24N6O4
Molecular Weight496.53 g/mol
Exact Mass496.19
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
SMILESCOc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)c1
InChIInChI=1S/C27H24N6O4/c1-36-21-9-4-8-20(15-21)33(25(34)18-32-24-12-3-2-11-23(24)30-31-32)26(19-7-5-13-28-16-19)27(35)29-17-22-10-6-14-37-22/h2-16,26H,17-18H2,1H3,(H,29,35)
InChIKeySGOUGUNLQCNCNY-UHFFFAOYSA-N
XLogP3.52
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide (CID 645568) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is COc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccnc2)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
The InChIKey is SGOUGUNLQCNCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-36-21-9-4-8-20(15-21)33(25(34)18-32-24-12-3-2-11-23(24)30-31-32)26(19-7-5-13-28-16-19)27(35)29-17-22-10-6-14-37-22/h2-16,26H,17-18H2,1H3,(H,29,35).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide has a molecular weight of 496.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 645568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).