1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C22H24F6N8O4S3 — CID 144921993

About 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 144921993) has the molecular formula C22H24F6N8O4S3 and a molecular weight of 674.67 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 144921993
• Molecular Formula: C22H24F6N8O4S3
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.10
• IUPAC Name: 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1)C1CCCN1C(=O)C(F)(F)F
• InChI: InChI=1S/C22H24F6N8O4S3/c23-21(24,25)17(39)35-7-1-3-11(35)15(37)29-19-33-31-13(42-19)5-9-41-10-6-14-32-34-20(43-14)30-16(38)12-4-2-8-36(12)18(40)22(26,27)28/h11-12H,1-10H2,(H,29,33,37)(H,30,34,38)/t11-,12?/m0/s1
• InChIKey: ZZJZCVLUKVARTG-PXYINDEMSA-N
• XLogP: 2.89
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 144921993) is 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1)C1CCCN1C(=O)C(F)(F)F.

What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZZJZCVLUKVARTG-PXYINDEMSA-N. The full InChI is InChI=1S/C22H24F6N8O4S3/c23-21(24,25)17(39)35-7-1-3-11(35)15(37)29-19-33-31-13(42-19)5-9-41-10-6-14-32-34-20(43-14)30-16(38)12-4-2-8-36(12)18(40)22(26,27)28/h11-12H,1-10H2,(H,29,33,37)(H,30,34,38)/t11-,12?/m0/s1.

What are the key properties of 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?

1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 674.67 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2,2-trifluoroacetyl)-N-[5-[2-[2-[5-[[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144921993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).