2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide

C26H28N6O3S — CID 45382022

IUPAC2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)
InChIKeyPJMHAMNPKRDQBR-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.14
Rot. Bonds7

About 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide

2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide (PubChem CID 45382022) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
PubChem CID45382022
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide
SMILESCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)
InChIKeyPJMHAMNPKRDQBR-UHFFFAOYSA-N
XLogP4.14
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The IUPAC name of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide (CID 45382022) is 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide.
What is the SMILES notation for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The canonical SMILES for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide is CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1.
What is the InChIKey of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
The InChIKey is PJMHAMNPKRDQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35).
What are the key properties of 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide?
2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide has a molecular weight of 504.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 45382022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).