2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C20H15F3N6OS2 — CID 2031841

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H15F3N6OS2/c21-20(22,23)14-6-4-5-13(9-14)10-16-11-24-18(32-16)25-17(30)12-31-19-26-27-28-29(19)15-7-2-1-3-8-15/h1-9,11H,10,12H2,(H,24,25,30)
InChIKeyCKMGBKXAXQNDJS-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.46
Rot. Bonds7

About 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 2031841) has the molecular formula C20H15F3N6OS2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID2031841
Molecular FormulaC20H15F3N6OS2
Molecular Weight476.51 g/mol
Exact Mass476.07
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C20H15F3N6OS2/c21-20(22,23)14-6-4-5-13(9-14)10-16-11-24-18(32-16)25-17(30)12-31-19-26-27-28-29(19)15-7-2-1-3-8-15/h1-9,11H,10,12H2,(H,24,25,30)
InChIKeyCKMGBKXAXQNDJS-UHFFFAOYSA-N
XLogP4.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 2031841) is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is CKMGBKXAXQNDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6OS2/c21-20(22,23)14-6-4-5-13(9-14)10-16-11-24-18(32-16)25-17(30)12-31-19-26-27-28-29(19)15-7-2-1-3-8-15/h1-9,11H,10,12H2,(H,24,25,30).
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2031841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).