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

C16H15F3N6O2S — CID 8007297

IUPACN-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESN#CC1(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)CCCC1
InChIInChI=1S/C16H15F3N6O2S/c17-16(18,19)27-12-5-3-11(4-6-12)25-14(22-23-24-25)28-9-13(26)21-15(10-20)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,21,26)
InChIKeyVBEHIDSUVAXXJD-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.61
Rot. Bonds6

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

N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (PubChem CID 8007297) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
PubChem CID8007297
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC NameN-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
SMILESN#CC1(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)CCCC1
InChIInChI=1S/C16H15F3N6O2S/c17-16(18,19)27-12-5-3-11(4-6-12)25-14(22-23-24-25)28-9-13(26)21-15(10-20)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,21,26)
InChIKeyVBEHIDSUVAXXJD-UHFFFAOYSA-N
XLogP2.61
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-cyanocycloheptyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 55539110
N-(4-pyrrolidin-1-ylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 24500505
N-ethyl-2-[[2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]acetamide
CID 8971347
N-(1-cyanocyclopentyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26643904
N-[[(2S)-oxolan-2-yl]methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 8010759
N-(1,3-thiazol-2-yl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 26023726
N-(1-cyanocyclohexyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4819467
2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30159406
N-(1-cyanocyclohexyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 27094340
N-(1-cyanocyclopentyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987770
1-[2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylethyl]piperidine
CID 8894975
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16539048

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide (CID 8007297) is N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is N#CC1(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)CCCC1.
What is the InChIKey of N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
The InChIKey is VBEHIDSUVAXXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c17-16(18,19)27-12-5-3-11(4-6-12)25-14(22-23-24-25)28-9-13(26)21-15(10-20)7-1-2-8-15/h3-6H,1-2,7-9H2,(H,21,26).
What are the key properties of N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide?
N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide has a molecular weight of 412.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopentyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8007297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).