N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C22H18BrClFN5O3S — CID 17225572

IUPACN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1)c1cccc(Br)c1
InChIInChI=1S/C22H18BrClFN5O3S/c23-14-3-1-2-12(8-14)20(32)26-7-6-18-28-29-22(34-18)27-21(33)13-9-19(31)30(11-13)15-4-5-17(25)16(24)10-15/h1-5,8,10,13H,6-7,9,11H2,(H,26,32)(H,27,29,33)
InChIKeyTWEMLYKHDIPLGL-UHFFFAOYSA-N
MW566.84 g/mol
LogP4.06
Rot. Bonds7

About N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17225572) has the molecular formula C22H18BrClFN5O3S and a molecular weight of 566.84 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17225572
Molecular FormulaC22H18BrClFN5O3S
Molecular Weight566.84 g/mol
Exact Mass565.00
IUPAC NameN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1)c1cccc(Br)c1
InChIInChI=1S/C22H18BrClFN5O3S/c23-14-3-1-2-12(8-14)20(32)26-7-6-18-28-29-22(34-18)27-21(33)13-9-19(31)30(11-13)15-4-5-17(25)16(24)10-15/h1-5,8,10,13H,6-7,9,11H2,(H,26,32)(H,27,29,33)
InChIKeyTWEMLYKHDIPLGL-UHFFFAOYSA-N
XLogP4.06
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.84
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225567
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17193804
(3R)-1-(3-chloro-4-fluorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 29099259
1-(3-chloro-4-fluorophenyl)-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 17225564
3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193624
1-(3,5-dimethylphenyl)-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17193822
1-(3-chloro-4-fluorophenyl)-5-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 17225505
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17193675
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224515
(3R)-1-(3-chloro-4-methylphenyl)-N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7438249
N-(4-bromo-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225392

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 17225572) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCCc1nnc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)s1)c1cccc(Br)c1.
What is the InChIKey of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is TWEMLYKHDIPLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClFN5O3S/c23-14-3-1-2-12(8-14)20(32)26-7-6-18-28-29-22(34-18)27-21(33)13-9-19(31)30(11-13)15-4-5-17(25)16(24)10-15/h1-5,8,10,13H,6-7,9,11H2,(H,26,32)(H,27,29,33).
What are the key properties of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 566.84 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17225572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).