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

C27H25N5O3S — CID 645492

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
SMILESCc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1
InChIInChI=1S/C27H25N5O3S/c1-19-10-12-20(13-11-19)17-31(25(33)18-32-23-8-3-2-7-22(23)29-30-32)26(24-9-5-15-36-24)27(34)28-16-21-6-4-14-35-21/h2-15,26H,16-18H2,1H3,(H,28,34)
InChIKeyFATWATXXAJFBMN-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.48
Rot. Bonds9

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

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide (PubChem CID 645492) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
PubChem CID645492
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide
SMILESCc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1
InChIInChI=1S/C27H25N5O3S/c1-19-10-12-20(13-11-19)17-31(25(33)18-32-23-8-3-2-7-22(23)29-30-32)26(24-9-5-15-36-24)27(34)28-16-21-6-4-14-35-21/h2-15,26H,16-18H2,1H3,(H,28,34)
InChIKeyFATWATXXAJFBMN-UHFFFAOYSA-N
XLogP4.48
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide (CID 645492) is 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide is Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2cccs2)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?
The InChIKey is FATWATXXAJFBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-19-10-12-20(13-11-19)17-31(25(33)18-32-23-8-3-2-7-22(23)29-30-32)26(24-9-5-15-36-24)27(34)28-16-21-6-4-14-35-21/h2-15,26H,16-18H2,1H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide has a molecular weight of 499.60 g/mol, XLogP of 4.48, 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]-[(4-methylphenyl)methyl]amino]-N-(furan-2-ylmethyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 645492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).