[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate

C26H29F3N4O3S — CID 53241820

IUPAC[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC(=O)[C@@]2(C(C)C)CCCN2)sc2ccncc21
InChIInChI=1S/C26H29F3N4O3S/c1-4-5-13-33-19-15-30-12-9-21(19)37-24(33)32-22(34)18-14-17(26(27,28)29)7-8-20(18)36-23(35)25(16(2)3)10-6-11-31-25/h7-9,12,14-16,31H,4-6,10-11,13H2,1-3H3/b32-24-/t25-/m0/s1
InChIKeyUHZNYWGVDWQHGN-JQYFRXSBSA-N
MW534.60 g/mol
LogP5.34
Rot. Bonds7

About [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate

[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 53241820) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID53241820
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC(=O)[C@@]2(C(C)C)CCCN2)sc2ccncc21
InChIInChI=1S/C26H29F3N4O3S/c1-4-5-13-33-19-15-30-12-9-21(19)37-24(33)32-22(34)18-14-17(26(27,28)29)7-8-20(18)36-23(35)25(16(2)3)10-6-11-31-25/h7-9,12,14-16,31H,4-6,10-11,13H2,1-3H3/b32-24-/t25-/m0/s1
InChIKeyUHZNYWGVDWQHGN-JQYFRXSBSA-N
XLogP5.34
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate (CID 53241820) is [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC(=O)[C@@]2(C(C)C)CCCN2)sc2ccncc21.
What is the InChIKey of [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is UHZNYWGVDWQHGN-JQYFRXSBSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-4-5-13-33-19-15-30-12-9-21(19)37-24(33)32-22(34)18-14-17(26(27,28)29)7-8-20(18)36-23(35)25(16(2)3)10-6-11-31-25/h7-9,12,14-16,31H,4-6,10-11,13H2,1-3H3/b32-24-/t25-/m0/s1.
What are the key properties of [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate?
[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 534.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 53241820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).