N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H13ClF3N5OS2 — CID 2404578

About N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2404578) has the molecular formula C17H13ClF3N5OS2 and a molecular weight of 459.91 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2404578
• Molecular Formula: C17H13ClF3N5OS2
• Molecular Weight: 459.91 g/mol
• Exact Mass: 459.02
• IUPAC Name: N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1
• InChI: InChI=1S/C17H13ClF3N5OS2/c1-9-3-2-4-11(5-9)23-15-25-26-16(29-15)28-8-13(27)24-14-12(18)6-10(7-22-14)17(19,20)21/h2-7H,8H2,1H3,(H,23,25)(H,22,24,27)
• InChIKey: MYWKQLDXIZVTEQ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2404578) is N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)s2)c1.

What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is MYWKQLDXIZVTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5OS2/c1-9-3-2-4-11(5-9)23-15-25-26-16(29-15)28-8-13(27)24-14-12(18)6-10(7-22-14)17(19,20)21/h2-7H,8H2,1H3,(H,23,25)(H,22,24,27).

What are the key properties of N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 459.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2404578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).