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

C27H24N6O3 — CID 654038

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
SMILESO=C(NCc1ccco1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H24N6O3/c34-25(19-33-24-13-5-4-12-23(24)30-31-33)32(18-20-8-6-14-28-16-20)26(21-9-2-1-3-10-21)27(35)29-17-22-11-7-15-36-22/h1-16,26H,17-19H2,(H,29,35)
InChIKeyYNBBZRPLNBKKKQ-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.51
Rot. Bonds9

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

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide (PubChem CID 654038) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
PubChem CID654038
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide
SMILESO=C(NCc1ccco1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H24N6O3/c34-25(19-33-24-13-5-4-12-23(24)30-31-33)32(18-20-8-6-14-28-16-20)26(21-9-2-1-3-10-21)27(35)29-17-22-11-7-15-36-22/h1-16,26H,17-19H2,(H,29,35)
InChIKeyYNBBZRPLNBKKKQ-UHFFFAOYSA-N
XLogP3.51
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.51
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-(furan-2-ylmethyl)-2-pyridin-4-ylacetamide
CID 3206245
(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-[(4-fluorophenyl)methyl]-2-phenylacetamide
CID 1463436
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2-methoxyethyl)-2-pyridin-3-ylacetamide
CID 3212185
(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-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195926
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
CID 1439985
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 44537519
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-pyridin-3-ylacetamide
CID 1439975
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
CID 23762238
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)-2-phenylacetamide
CID 4181714

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide (CID 654038) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide is O=C(NCc1ccco1)C(c1ccccc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide?
The InChIKey is YNBBZRPLNBKKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c34-25(19-33-24-13-5-4-12-23(24)30-31-33)32(18-20-8-6-14-28-16-20)26(21-9-2-1-3-10-21)27(35)29-17-22-11-7-15-36-22/h1-16,26H,17-19H2,(H,29,35).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide has a molecular weight of 480.53 g/mol, XLogP of 3.51, 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]-(pyridin-3-ylmethyl)amino]-N-(furan-2-ylmethyl)-2-phenylacetamide is sourced from PubChem (CID 654038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).