N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H14F3N5O2S2 — CID 30084938

IUPACN-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#CCN(C(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)c1ccccc1
InChIInChI=1S/C19H14F3N5O2S2/c20-19(21,22)29-15-8-6-13(7-9-15)24-17-25-26-18(31-17)30-12-16(28)27(11-10-23)14-4-2-1-3-5-14/h1-9H,11-12H2,(H,24,25)
InChIKeyGZJKTXOOUXTXLT-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.83
Rot. Bonds8

About N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 30084938) has the molecular formula C19H14F3N5O2S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID30084938
Molecular FormulaC19H14F3N5O2S2
Molecular Weight465.48 g/mol
Exact Mass465.05
IUPAC NameN-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESN#CCN(C(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)c1ccccc1
InChIInChI=1S/C19H14F3N5O2S2/c20-19(21,22)29-15-8-6-13(7-9-15)24-17-25-26-18(31-17)30-12-16(28)27(11-10-23)14-4-2-1-3-5-14/h1-9H,11-12H2,(H,24,25)
InChIKeyGZJKTXOOUXTXLT-UHFFFAOYSA-N
XLogP4.83
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-phenyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23855952
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 7571659
N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345573
N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24589589
2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7891270
5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613869
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-bis[(2R)-butan-2-yl]acetamide
CID 8848834
N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084618
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 11208214

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 30084938) is N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is N#CCN(C(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GZJKTXOOUXTXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S2/c20-19(21,22)29-15-8-6-13(7-9-15)24-17-25-26-18(31-17)30-12-16(28)27(11-10-23)14-4-2-1-3-5-14/h1-9H,11-12H2,(H,24,25).
What are the key properties of N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 465.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 30084938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).