N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C17H20F3N3O3S — CID 139460953

IUPACN-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCCCO)s1
InChIInChI=1S/C17H20F3N3O3S/c18-17(19,20)26-13-7-5-6-12(10-13)11-14(25)21-16-23-22-15(27-16)8-3-1-2-4-9-24/h5-7,10,24H,1-4,8-9,11H2,(H,21,23,25)
InChIKeyRJRTXDDROPOGLU-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.71
Rot. Bonds10

About N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 139460953) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID139460953
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC NameN-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCCCO)s1
InChIInChI=1S/C17H20F3N3O3S/c18-17(19,20)26-13-7-5-6-12(10-13)11-14(25)21-16-23-22-15(27-16)8-3-1-2-4-9-24/h5-7,10,24H,1-4,8-9,11H2,(H,21,23,25)
InChIKeyRJRTXDDROPOGLU-UHFFFAOYSA-N
XLogP3.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 74982835
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 139499556
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 139499369
N-(cyclopropylmethyl)-2-[4-[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1H-diazete-4-carboxamide
CID 154982543
N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118622591
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 160802423
N-[6-[4-[5-[[2-(4-chlorotriazol-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 146627174
2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163515762
tert-butyl N-[6-[2-oxo-2-[[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]-2-pyridinyl]carbamate
CID 90165802
2-methoxy-2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 166971998
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 166654366

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 139460953) is N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1nnc(CCCCCCO)s1.
What is the InChIKey of N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is RJRTXDDROPOGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c18-17(19,20)26-13-7-5-6-12(10-13)11-14(25)21-16-23-22-15(27-16)8-3-1-2-4-9-24/h5-7,10,24H,1-4,8-9,11H2,(H,21,23,25).
What are the key properties of N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 403.43 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-hydroxyhexyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 139460953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).