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

C25H26FN7O2S — CID 3179254

IUPACN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H26FN7O2S/c1-25(2,3)28-24(35)22(17-10-12-27-13-11-17)32(15-20-5-4-14-36-20)21(34)16-33-30-23(29-31-33)18-6-8-19(26)9-7-18/h4-14,22H,15-16H2,1-3H3,(H,28,35)
InChIKeyAUUHSMWEBVYXEI-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.62
Rot. Bonds8

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

N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide (PubChem CID 3179254) has the molecular formula C25H26FN7O2S and a molecular weight of 507.60 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide
PubChem CID3179254
Molecular FormulaC25H26FN7O2S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC NameN-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H26FN7O2S/c1-25(2,3)28-24(35)22(17-10-12-27-13-11-17)32(15-20-5-4-14-36-20)21(34)16-33-30-23(29-31-33)18-6-8-19(26)9-7-18/h4-14,22H,15-16H2,1-3H3,(H,28,35)
InChIKeyAUUHSMWEBVYXEI-UHFFFAOYSA-N
XLogP3.62
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.62
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-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide?
The IUPAC name of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide (CID 3179254) is N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide is CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide?
The InChIKey is AUUHSMWEBVYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2S/c1-25(2,3)28-24(35)22(17-10-12-27-13-11-17)32(15-20-5-4-14-36-20)21(34)16-33-30-23(29-31-33)18-6-8-19(26)9-7-18/h4-14,22H,15-16H2,1-3H3,(H,28,35).
What are the key properties of N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide?
N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide has a molecular weight of 507.60 g/mol, XLogP of 3.62, 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-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3179254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).