N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

C16H13F3N6O3S2 — CID 26375234

IUPACN-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)NC(=O)NCc1cccs1
InChIInChI=1S/C16H13F3N6O3S2/c17-16(18,19)28-11-5-3-10(4-6-11)25-15(22-23-24-25)30-9-13(26)21-14(27)20-8-12-2-1-7-29-12/h1-7H,8-9H2,(H2,20,21,26,27)
InChIKeyZVGCMSXWDNYUSZ-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.74
Rot. Bonds7

About N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide

N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 26375234) has the molecular formula C16H13F3N6O3S2 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID26375234
Molecular FormulaC16H13F3N6O3S2
Molecular Weight458.45 g/mol
Exact Mass458.04
IUPAC NameN-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)NC(=O)NCc1cccs1
InChIInChI=1S/C16H13F3N6O3S2/c17-16(18,19)28-11-5-3-10(4-6-11)25-15(22-23-24-25)30-9-13(26)21-14(27)20-8-12-2-1-7-29-12/h1-7H,8-9H2,(H2,20,21,26,27)
InChIKeyZVGCMSXWDNYUSZ-UHFFFAOYSA-N
XLogP2.74
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-({1-[4-(trifluoromethoxy)phenyl]-1H-tetrazol-5-yl}thio)acetamide
CID 1262812
ST027355
CID 1224084
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 1172305
2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 1175564
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2480363
N-cyclopentyl-3-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)thio)propanamide
CID 16649520
1-((1-(4-methoxyphenyl)-1H-tetrazol-5-yl)methyl)-3-(thiophen-2-yl)urea
CID 18565923
1-((1-(4-ethoxyphenyl)-1H-tetrazol-5-yl)methyl)-3-(thiophen-2-ylmethyl)urea
CID 18565966
2-{[1-(2-fluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1520638
N-(2-methylpropyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 7563056
N-(cyclopenten-1-yl)-N-ethyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 24459595
N-[4-(trifluoromethoxy)phenyl]-2-({1-[4-(trifluoromethoxy)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1045651

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (CID 26375234) is N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)NC(=O)NCc1cccs1.
What is the InChIKey of N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is ZVGCMSXWDNYUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O3S2/c17-16(18,19)28-11-5-3-10(4-6-11)25-15(22-23-24-25)30-9-13(26)21-14(27)20-8-12-2-1-7-29-12/h1-7H,8-9H2,(H2,20,21,26,27).
What are the key properties of N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 458.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethylcarbamoyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 26375234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).