2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide

C26H28FN7O2S — CID 3179673

IUPAC2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
SMILESCC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H28FN7O2S/c1-18(2)9-14-29-26(36)24(19-10-12-28-13-11-19)33(16-22-4-3-15-37-22)23(35)17-34-31-25(30-32-34)20-5-7-21(27)8-6-20/h3-8,10-13,15,18,24H,9,14,16-17H2,1-2H3,(H,29,36)
InChIKeyZRLRCXYUGGYAEC-UHFFFAOYSA-N
MW521.62 g/mol
LogP3.87
Rot. Bonds11

About 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide

2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide (PubChem CID 3179673) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
PubChem CID3179673
Molecular FormulaC26H28FN7O2S
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide
SMILESCC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H28FN7O2S/c1-18(2)9-14-29-26(36)24(19-10-12-28-13-11-19)33(16-22-4-3-15-37-22)23(35)17-34-31-25(30-32-34)20-5-7-21(27)8-6-20/h3-8,10-13,15,18,24H,9,14,16-17H2,1-2H3,(H,29,36)
InChIKeyZRLRCXYUGGYAEC-UHFFFAOYSA-N
XLogP3.87
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-Butyl-2-pyridin-4-yl-2-{thiophen-2-ylmethyl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-acetamide
CID 650160
N-Cyclopentyl-2-({2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-p-tolyl-amino)-2-pyridin-4-yl-acetamide
CID 3180484
2-{2-[5-(4-Fluorophenyl)-1,2,3,4-tetrazol-2-YL]-N-(thiophen-2-ylmethyl)acetamido}-N-(oxolan-2-ylmethyl)-2-(pyridin-4-YL)acetamide
CID 3180908
N-tert-Butyl-2-{quinolin-3-yl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-butyramide
CID 3190067
N-Cyclopentyl-2-{quinolin-3-yl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-butyramide
CID 3190122
N-Cyclopentyl-2-pyridin-4-yl-2-{[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-p-tolyl-amino}-acetamide
CID 3190145
N-Cyclopentyl-2-{(2,5-dimethyl-phenyl)-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-2-pyridin-4-yl-acetamide
CID 3190146
2-[Benzyl-(2-thiophen-2-yl-acetyl)-amino]-N-cyclopentyl-2-pyridin-4-yl-acetamide
CID 3202582
N-Cyclopentyl-2-[(3-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-2-pyridin-4-yl-acetamide
CID 3202587
N-Cyclopentyl-2-((3-fluoro-phenyl)-{2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-amino)-2-pyridin-4-yl-acetamide
CID 3180500
N-Cyclohexyl-2-{cyclopentyl-[2-(5-thiophen-2-yl-tetrazol-2-yl)-acetyl]-amino}-2-pyridin-4-yl-acetamide
CID 647191
N-tert-Butyl-2-({2-[5-(4-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-2-pyridin-4-yl-acetamide
CID 3179254

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide (CID 3179673) is 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide is CC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
The InChIKey is ZRLRCXYUGGYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-18(2)9-14-29-26(36)24(19-10-12-28-13-11-19)33(16-22-4-3-15-37-22)23(35)17-34-31-25(30-32-34)20-5-7-21(27)8-6-20/h3-8,10-13,15,18,24H,9,14,16-17H2,1-2H3,(H,29,36).
What are the key properties of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide?
2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide has a molecular weight of 521.62 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(3-methylbutyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3179673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).