[5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone

C13H12F3N7OS — CID 167751372

IUPAC[5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1csc(-c2nn[nH]n2)c1)N1CCCC(C2(C(F)(F)F)N=N2)C1
InChIInChI=1S/C13H12F3N7OS/c14-13(15,16)12(19-20-12)8-2-1-3-23(5-8)11(24)7-4-9(25-6-7)10-17-21-22-18-10/h4,6,8H,1-3,5H2,(H,17,18,21,22)
InChIKeyWZQNPEHTRKCTNG-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.50
Rot. Bonds3

About [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone

[5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone (PubChem CID 167751372) has the molecular formula C13H12F3N7OS and a molecular weight of 371.35 g/mol. Its IUPAC name is [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
PubChem CID167751372
Molecular FormulaC13H12F3N7OS
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Name[5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1csc(-c2nn[nH]n2)c1)N1CCCC(C2(C(F)(F)F)N=N2)C1
InChIInChI=1S/C13H12F3N7OS/c14-13(15,16)12(19-20-12)8-2-1-3-23(5-8)11(24)7-4-9(25-6-7)10-17-21-22-18-10/h4,6,8H,1-3,5H2,(H,17,18,21,22)
InChIKeyWZQNPEHTRKCTNG-UHFFFAOYSA-N
XLogP2.50
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone (CID 167751372) is [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone is O=C(c1csc(-c2nn[nH]n2)c1)N1CCCC(C2(C(F)(F)F)N=N2)C1.
What is the InChIKey of [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
The InChIKey is WZQNPEHTRKCTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7OS/c14-13(15,16)12(19-20-12)8-2-1-3-23(5-8)11(24)7-4-9(25-6-7)10-17-21-22-18-10/h4,6,8H,1-3,5H2,(H,17,18,21,22).
What are the key properties of [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone?
[5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone has a molecular weight of 371.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2H-tetrazol-5-yl)thiophen-3-yl]-[3-[3-(trifluoromethyl)diazirin-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 167751372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).