N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide

C26H27FN6O3S — CID 3179222

IUPACN-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C26H27FN6O3S/c1-26(2,3)28-25(35)23(21-6-5-15-37-21)33(19-11-13-20(36-4)14-12-19)22(34)16-32-30-24(29-31-32)17-7-9-18(27)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,35)
InChIKeyJHYCWKWPHZDDNG-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.24
Rot. Bonds8

About N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide

N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide (PubChem CID 3179222) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
PubChem CID3179222
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC NameN-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide
SMILESCOc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2cccs2)cc1
InChIInChI=1S/C26H27FN6O3S/c1-26(2,3)28-25(35)23(21-6-5-15-37-21)33(19-11-13-20(36-4)14-12-19)22(34)16-32-30-24(29-31-32)17-7-9-18(27)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,35)
InChIKeyJHYCWKWPHZDDNG-UHFFFAOYSA-N
XLogP4.24
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?
The IUPAC name of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide (CID 3179222) is N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide is COc1ccc(N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C(C(=O)NC(C)(C)C)c2cccs2)cc1.
What is the InChIKey of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?
The InChIKey is JHYCWKWPHZDDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-26(2,3)28-25(35)23(21-6-5-15-37-21)33(19-11-13-20(36-4)14-12-19)22(34)16-32-30-24(29-31-32)17-7-9-18(27)10-8-17/h5-15,23H,16H2,1-4H3,(H,28,35).
What are the key properties of N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide?
N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide has a molecular weight of 522.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3179222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).