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

C26H26FN7O3S — CID 3180908

IUPAC2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESO=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H26FN7O3S/c27-20-7-5-19(6-8-20)25-30-32-34(31-25)17-23(35)33(16-22-4-2-14-38-22)24(18-9-11-28-12-10-18)26(36)29-15-21-3-1-13-37-21/h2,4-12,14,21,24H,1,3,13,15-17H2,(H,29,36)
InChIKeyVNTFUDWMLJNOSX-UHFFFAOYSA-N
MW535.61 g/mol
LogP3.00
Rot. Bonds10

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

2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3180908) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID3180908
Molecular FormulaC26H26FN7O3S
Molecular Weight535.61 g/mol
Exact Mass535.18
IUPAC Name2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESO=C(NCC1CCCO1)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
InChIInChI=1S/C26H26FN7O3S/c27-20-7-5-19(6-8-20)25-30-32-34(31-25)17-23(35)33(16-22-4-2-14-38-22)24(18-9-11-28-12-10-18)26(36)29-15-21-3-1-13-37-21/h2,4-12,14,21,24H,1,3,13,15-17H2,(H,29,36)
InChIKeyVNTFUDWMLJNOSX-UHFFFAOYSA-N
XLogP3.00
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3180908) is 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is O=C(NCC1CCCO1)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-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is VNTFUDWMLJNOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c27-20-7-5-19(6-8-20)25-30-32-34(31-25)17-23(35)33(16-22-4-2-14-38-22)24(18-9-11-28-12-10-18)26(36)29-15-21-3-1-13-37-21/h2,4-12,14,21,24H,1,3,13,15-17H2,(H,29,36).
What are the key properties of 2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 535.61 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3180908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).