N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

C17H18ClF3N4O2S2 — CID 40826090

IUPACN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C17H18ClF3N4O2S2/c1-3-9(4-2)14(27)23-15-24-25-16(29-15)28-8-13(26)22-12-7-10(17(19,20)21)5-6-11(12)18/h5-7,9H,3-4,8H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyPNXZUUNZDYIKCH-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.32
Rot. Bonds8

About N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (PubChem CID 40826090) has the molecular formula C17H18ClF3N4O2S2 and a molecular weight of 466.94 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
PubChem CID40826090
Molecular FormulaC17H18ClF3N4O2S2
Molecular Weight466.94 g/mol
Exact Mass466.05
IUPAC NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C17H18ClF3N4O2S2/c1-3-9(4-2)14(27)23-15-24-25-16(29-15)28-8-13(26)22-12-7-10(17(19,20)21)5-6-11(12)18/h5-7,9H,3-4,8H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyPNXZUUNZDYIKCH-UHFFFAOYSA-N
XLogP5.32
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide (CID 40826090) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
The InChIKey is PNXZUUNZDYIKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S2/c1-3-9(4-2)14(27)23-15-24-25-16(29-15)28-8-13(26)22-12-7-10(17(19,20)21)5-6-11(12)18/h5-7,9H,3-4,8H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide?
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide has a molecular weight of 466.94 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 40826090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).