(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C14H12F3N7OS2 — CID 2217909

IUPAC(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H12F3N7OS2/c1-2-9(10(25)18-12-20-19-11(27-12)14(15,16)17)26-13-21-22-23-24(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,18,20,25)/t9-/m0/s1
InChIKeyPVSAWTJMCJFGDT-VIFPVBQESA-N
MW415.43 g/mol
LogP3.04
Rot. Bonds6

About (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2217909) has the molecular formula C14H12F3N7OS2 and a molecular weight of 415.43 g/mol. Its IUPAC name is (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID2217909
Molecular FormulaC14H12F3N7OS2
Molecular Weight415.43 g/mol
Exact Mass415.05
IUPAC Name(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C14H12F3N7OS2/c1-2-9(10(25)18-12-20-19-11(27-12)14(15,16)17)26-13-21-22-23-24(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,18,20,25)/t9-/m0/s1
InChIKeyPVSAWTJMCJFGDT-VIFPVBQESA-N
XLogP3.04
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 2952050
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235
5-methyl-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]triazole-4-carboxamide
CID 92595661
3-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 63098412
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 25045845
N-(1,3-benzothiazol-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51203335
N-(2-methylbutan-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 134037851
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbutanamide
CID 17410604
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862
4-amino-2-(1-phenyltetrazol-5-yl)sulfanylbutanoic acid
CID 64695475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2217909) is (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PVSAWTJMCJFGDT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12F3N7OS2/c1-2-9(10(25)18-12-20-19-11(27-12)14(15,16)17)26-13-21-22-23-24(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,18,20,25)/t9-/m0/s1.
What are the key properties of (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 415.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).