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

C15H18F3N7O2S3 — CID 74982409

IUPAC(2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESNc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1
InChIInChI=1S/C15H18F3N7O2S3/c16-15(17,18)12(27)25-5-1-2-8(25)11(26)20-14-24-22-10(30-14)4-7-28-6-3-9-21-23-13(19)29-9/h8H,1-7H2,(H2,19,23)(H,20,24,26)/t8-/m0/s1
InChIKeyZLGURWUKCQVTJS-QMMMGPOBSA-N
MW481.55 g/mol
LogP1.98
Rot. Bonds8

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

(2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 74982409) has the molecular formula C15H18F3N7O2S3 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID74982409
Molecular FormulaC15H18F3N7O2S3
Molecular Weight481.55 g/mol
Exact Mass481.06
IUPAC Name(2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESNc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1
InChIInChI=1S/C15H18F3N7O2S3/c16-15(17,18)12(27)25-5-1-2-8(25)11(26)20-14-24-22-10(30-14)4-7-28-6-3-9-21-23-13(19)29-9/h8H,1-7H2,(H2,19,23)(H,20,24,26)/t8-/m0/s1
InChIKeyZLGURWUKCQVTJS-QMMMGPOBSA-N
XLogP1.98
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 74982409) is (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is Nc1nnc(CCSCCc2nnc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)s2)s1.
What is the InChIKey of (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ZLGURWUKCQVTJS-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H18F3N7O2S3/c16-15(17,18)12(27)25-5-1-2-8(25)11(26)20-14-24-22-10(30-14)4-7-28-6-3-9-21-23-13(19)29-9/h8H,1-7H2,(H2,19,23)(H,20,24,26)/t8-/m0/s1.
What are the key properties of (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 74982409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).