(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C16H17F3N4O3S2 — CID 41295678

IUPAC(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1CCOCC1
InChIInChI=1S/C16H17F3N4O3S2/c1-10(13(24)23-6-8-25-9-7-23)27-15-22-21-14(28-15)20-11-2-4-12(5-3-11)26-16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyGZZRTYVIRLUJRC-JTQLQIEISA-N
MW434.47 g/mol
LogP3.52
Rot. Bonds6

About (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 41295678) has the molecular formula C16H17F3N4O3S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID41295678
Molecular FormulaC16H17F3N4O3S2
Molecular Weight434.47 g/mol
Exact Mass434.07
IUPAC Name(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1CCOCC1
InChIInChI=1S/C16H17F3N4O3S2/c1-10(13(24)23-6-8-25-9-7-23)27-15-22-21-14(28-15)20-11-2-4-12(5-3-11)26-16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyGZZRTYVIRLUJRC-JTQLQIEISA-N
XLogP3.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51140158
2-[[5-(2-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 17406320
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17391067
N-(1,1-dioxothiolan-3-yl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46625399
1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 16517808
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8873982
1-[2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091387
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2125020
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 42901832
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7863146
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8910925
(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9487495

Frequently Asked Questions

What is the IUPAC name of (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 41295678) is (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is GZZRTYVIRLUJRC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F3N4O3S2/c1-10(13(24)23-6-8-25-9-7-23)27-15-22-21-14(28-15)20-11-2-4-12(5-3-11)26-16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 434.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-morpholin-4-yl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 41295678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).