2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

C21H23N9OS — CID 17037210

IUPAC2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CN1CCC(n2nnc(-c3cccs3)n2)CC1)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H23N9OS/c31-20(24-17-5-3-16(4-6-17)12-29-15-22-14-23-29)13-28-9-7-18(8-10-28)30-26-21(25-27-30)19-2-1-11-32-19/h1-6,11,14-15,18H,7-10,12-13H2,(H,24,31)
InChIKeyFDMZQTKJSBAHIN-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.32
Rot. Bonds7

About 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 17037210) has the molecular formula C21H23N9OS and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
PubChem CID17037210
Molecular FormulaC21H23N9OS
Molecular Weight449.54 g/mol
Exact Mass449.17
IUPAC Name2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CN1CCC(n2nnc(-c3cccs3)n2)CC1)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C21H23N9OS/c31-20(24-17-5-3-16(4-6-17)12-29-15-22-14-23-29)13-28-9-7-18(8-10-28)30-26-21(25-27-30)19-2-1-11-32-19/h1-6,11,14-15,18H,7-10,12-13H2,(H,24,31)
InChIKeyFDMZQTKJSBAHIN-UHFFFAOYSA-N
XLogP2.32
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 17037210) is 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is O=C(CN1CCC(n2nnc(-c3cccs3)n2)CC1)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is FDMZQTKJSBAHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9OS/c31-20(24-17-5-3-16(4-6-17)12-29-15-22-14-23-29)13-28-9-7-18(8-10-28)30-26-21(25-27-30)19-2-1-11-32-19/h1-6,11,14-15,18H,7-10,12-13H2,(H,24,31).
What are the key properties of 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 449.54 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 17037210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).