(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

C18H21F3N4OS2 — CID 2079068

IUPAC(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4OS2/c1-11(15(26)22-14-9-5-6-12(10-14)18(19,20)21)27-17-25-24-16(28-17)23-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,22,26)(H,23,24)/t11-/m1/s1
InChIKeyYKLVLJSOMIIJLE-LLVKDONJSA-N
MW430.52 g/mol
LogP5.42
Rot. Bonds6

About (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide

(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 2079068) has the molecular formula C18H21F3N4OS2 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID2079068
Molecular FormulaC18H21F3N4OS2
Molecular Weight430.52 g/mol
Exact Mass430.11
IUPAC Name(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4OS2/c1-11(15(26)22-14-9-5-6-12(10-14)18(19,20)21)27-17-25-24-16(28-17)23-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,22,26)(H,23,24)/t11-/m1/s1
InChIKeyYKLVLJSOMIIJLE-LLVKDONJSA-N
XLogP5.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3962465
(2S)-N-(3-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674513
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 8674662
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
N-(4-acetylphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51190893
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,2-diphenylacetamide
CID 46666473
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 8972846
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 9120528
(2R)-N-(2-chloro-3-pyridinyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972934

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 2079068) is (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@@H](Sc1nnc(NC2CCCCC2)s1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YKLVLJSOMIIJLE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21F3N4OS2/c1-11(15(26)22-14-9-5-6-12(10-14)18(19,20)21)27-17-25-24-16(28-17)23-13-7-3-2-4-8-13/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,22,26)(H,23,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 430.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 2079068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).