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

C15H14ClF3N4O2S2 — CID 3301436

IUPACN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C15H14ClF3N4O2S2/c1-2-3-11(24)21-13-22-23-14(27-13)26-7-12(25)20-10-6-8(15(17,18)19)4-5-9(10)16/h4-6H,2-3,7H2,1H3,(H,20,25)(H,21,22,24)
InChIKeySJIAIDKYKGUBKL-UHFFFAOYSA-N
MW438.88 g/mol
LogP4.68
Rot. Bonds7

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

N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3301436) has the molecular formula C15H14ClF3N4O2S2 and a molecular weight of 438.88 g/mol. Its IUPAC name is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3301436
Molecular FormulaC15H14ClF3N4O2S2
Molecular Weight438.88 g/mol
Exact Mass438.02
IUPAC NameN-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C15H14ClF3N4O2S2/c1-2-3-11(24)21-13-22-23-14(27-13)26-7-12(25)20-10-6-8(15(17,18)19)4-5-9(10)16/h4-6H,2-3,7H2,1H3,(H,20,25)(H,21,22,24)
InChIKeySJIAIDKYKGUBKL-UHFFFAOYSA-N
XLogP4.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.68
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]butanamide?
The IUPAC name of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide (CID 3301436) is N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=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]butanamide?
The InChIKey is SJIAIDKYKGUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2S2/c1-2-3-11(24)21-13-22-23-14(27-13)26-7-12(25)20-10-6-8(15(17,18)19)4-5-9(10)16/h4-6H,2-3,7H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 438.88 g/mol, XLogP of 4.68, 7 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]butanamide is sourced from PubChem (CID 3301436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).