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

C25H28N6O3 — CID 3195926

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H28N6O3/c1-4-25(2,3)27-24(33)23(18-9-7-13-26-15-18)30(16-19-10-8-14-34-19)22(32)17-31-21-12-6-5-11-20(21)28-29-31/h5-15,23H,4,16-17H2,1-3H3,(H,27,33)
InChIKeyAGFVFZFVZGVTQS-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.49
Rot. Bonds9

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

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (PubChem CID 3195926) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
PubChem CID3195926
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
SMILESCCC(C)(C)NC(=O)C(c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H28N6O3/c1-4-25(2,3)27-24(33)23(18-9-7-13-26-15-18)30(16-19-10-8-14-34-19)22(32)17-31-21-12-6-5-11-20(21)28-29-31/h5-15,23H,4,16-17H2,1-3H3,(H,27,33)
InChIKeyAGFVFZFVZGVTQS-UHFFFAOYSA-N
XLogP3.49
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 3196049
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195927
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-thiophen-2-ylacetamide
CID 3198900
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195960
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 654038
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3206245
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195945
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195962
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195951
2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)-2-pyridin-4-ylacetamide
CID 3195976
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
CID 1439975
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-chloro-4-fluoroanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195935

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide (CID 3195926) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is CCC(C)(C)NC(=O)C(c1cccnc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
The InChIKey is AGFVFZFVZGVTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-4-25(2,3)27-24(33)23(18-9-7-13-26-15-18)30(16-19-10-8-14-34-19)22(32)17-31-21-12-6-5-11-20(21)28-29-31/h5-15,23H,4,16-17H2,1-3H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide has a molecular weight of 460.54 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide is sourced from PubChem (CID 3195926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).