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

C13H18F3N5OS2 — CID 48915184

IUPACN-(2-cyano-3-methylbutan-2-yl)-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#N)C(C)C
InChIInChI=1S/C13H18F3N5OS2/c1-7(2)12(4,5-17)19-9(22)8(3)23-11-21-20-10(24-11)18-6-13(14,15)16/h7-8H,6H2,1-4H3,(H,18,20)(H,19,22)
InChIKeyKRVUKSGGBRPSHO-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.05
Rot. Bonds7

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

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 48915184) has the molecular formula C13H18F3N5OS2 and a molecular weight of 381.45 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID48915184
Molecular FormulaC13H18F3N5OS2
Molecular Weight381.45 g/mol
Exact Mass381.09
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-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#N)C(C)C
InChIInChI=1S/C13H18F3N5OS2/c1-7(2)12(4,5-17)19-9(22)8(3)23-11-21-20-10(24-11)18-6-13(14,15)16/h7-8H,6H2,1-4H3,(H,18,20)(H,19,22)
InChIKeyKRVUKSGGBRPSHO-UHFFFAOYSA-N
XLogP3.05
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-tert-butyl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924485
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8873989
N-butan-2-yl-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48915206
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911443
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7825129
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220836
N-(1-phenylethyl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 48924658
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149
N-tert-butyl-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46672263
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 33019286
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95902307
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2504272

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 48915184) is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-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#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is KRVUKSGGBRPSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5OS2/c1-7(2)12(4,5-17)19-9(22)8(3)23-11-21-20-10(24-11)18-6-13(14,15)16/h7-8H,6H2,1-4H3,(H,18,20)(H,19,22).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 381.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 48915184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).