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

C25H22N6O4 — CID 3206245

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESO=C(NCc1ccco1)C(c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H22N6O4/c32-23(17-31-22-8-2-1-7-21(22)28-29-31)30(16-20-6-4-14-35-20)24(18-9-11-26-12-10-18)25(33)27-15-19-5-3-13-34-19/h1-14,24H,15-17H2,(H,27,33)
InChIKeyBVDNPCASSGTAKQ-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.10
Rot. Bonds9

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

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3206245) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID3206245
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESO=C(NCc1ccco1)C(c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H22N6O4/c32-23(17-31-22-8-2-1-7-21(22)28-29-31)30(16-20-6-4-14-35-20)24(18-9-11-26-12-10-18)25(33)27-15-19-5-3-13-34-19/h1-14,24H,15-17H2,(H,27,33)
InChIKeyBVDNPCASSGTAKQ-UHFFFAOYSA-N
XLogP3.10
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 1465661
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 1439872
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 654038
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463436
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-propan-2-ylamino]-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 1465835
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(furan-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 3206184
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3202431
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 98105420
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 98105419
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195926
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
CID 3196049
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclopropylamino]-N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 1465793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3206245) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is O=C(NCc1ccco1)C(c1ccncc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is BVDNPCASSGTAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c32-23(17-31-22-8-2-1-7-21(22)28-29-31)30(16-20-6-4-14-35-20)24(18-9-11-26-12-10-18)25(33)27-15-19-5-3-13-34-19/h1-14,24H,15-17H2,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 470.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3206245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).