2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide

C27H25N5O3S — CID 644667

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
SMILESCc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H25N5O3S/c1-18-8-5-9-19(2)25(18)28-27(34)26(23-13-7-15-36-23)31(16-20-10-6-14-35-20)24(33)17-32-22-12-4-3-11-21(22)29-30-32/h3-15,26H,16-17H2,1-2H3,(H,28,34)
InChIKeyXNCIBTZGYZEEPR-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.11
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide (PubChem CID 644667) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
PubChem CID644667
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide
SMILESCc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C27H25N5O3S/c1-18-8-5-9-19(2)25(18)28-27(34)26(23-13-7-15-36-23)31(16-20-10-6-14-35-20)24(33)17-32-22-12-4-3-11-21(22)29-30-32/h3-15,26H,16-17H2,1-2H3,(H,28,34)
InChIKeyXNCIBTZGYZEEPR-UHFFFAOYSA-N
XLogP5.11
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.11
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]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide (CID 644667) is 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide is Cc1cccc(C)c1NC(=O)C(c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?
The InChIKey is XNCIBTZGYZEEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-18-8-5-9-19(2)25(18)28-27(34)26(23-13-7-15-36-23)31(16-20-10-6-14-35-20)24(33)17-32-22-12-4-3-11-21(22)29-30-32/h3-15,26H,16-17H2,1-2H3,(H,28,34).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(furan-2-ylmethyl)amino]-N-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide has a molecular weight of 499.60 g/mol, XLogP of 5.11, 8 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-(2,6-dimethylphenyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 644667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).