N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C11H17F3N4OS2 — CID 48924485

IUPACN-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NCC(F)(F)F)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H17F3N4OS2/c1-6(7(19)16-10(2,3)4)20-9-18-17-8(21-9)15-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,17)(H,16,19)
InChIKeyMSYGYRIANDRNDF-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.91
Rot. Bonds5

About N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 48924485) has the molecular formula C11H17F3N4OS2 and a molecular weight of 342.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID48924485
Molecular FormulaC11H17F3N4OS2
Molecular Weight342.41 g/mol
Exact Mass342.08
IUPAC NameN-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(NCC(F)(F)F)s1)C(=O)NC(C)(C)C
InChIInChI=1S/C11H17F3N4OS2/c1-6(7(19)16-10(2,3)4)20-9-18-17-8(21-9)15-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,17)(H,16,19)
InChIKeyMSYGYRIANDRNDF-UHFFFAOYSA-N
XLogP2.91
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915206
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915184
N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924658
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149
(2R)-N-tert-butyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 40705970
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95902307
N-(6-methylheptan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 48915117
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 18101301
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8852308

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 48924485) is N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(Sc1nnc(NCC(F)(F)F)s1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is MSYGYRIANDRNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS2/c1-6(7(19)16-10(2,3)4)20-9-18-17-8(21-9)15-5-11(12,13)14/h6H,5H2,1-4H3,(H,15,17)(H,16,19).
What are the key properties of N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 342.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 48924485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).