2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide

C20H17BrClN5O2S — CID 3258483

IUPAC2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)s1)C1CCCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H17BrClN5O2S/c21-13-8-6-12(7-9-13)18-25-26-19(30-18)24-17(28)16-5-2-10-27(16)20(29)23-15-4-1-3-14(22)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,29)(H,24,26,28)
InChIKeyZGIQEZOBGPSBAE-UHFFFAOYSA-N
MW506.81 g/mol
LogP5.26
Rot. Bonds4

About 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide

2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 3258483) has the molecular formula C20H17BrClN5O2S and a molecular weight of 506.81 g/mol. Its IUPAC name is 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID3258483
Molecular FormulaC20H17BrClN5O2S
Molecular Weight506.81 g/mol
Exact Mass505.00
IUPAC Name2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(Nc1nnc(-c2ccc(Br)cc2)s1)C1CCCN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H17BrClN5O2S/c21-13-8-6-12(7-9-13)18-25-26-19(30-18)24-17(28)16-5-2-10-27(16)20(29)23-15-4-1-3-14(22)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,29)(H,24,26,28)
InChIKeyZGIQEZOBGPSBAE-UHFFFAOYSA-N
XLogP5.26
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(3-bromophenyl)-2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758156
(2R)-1-N-(3-chlorophenyl)-2-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 51508255
(2S)-1-N,2-N-bis(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445725
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-bromophenyl)pyrrolidine-1,2-dicarboxamide
CID 42663260
2-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,6-dichlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3966522
1-N-(4-chlorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758005
1-N-(2,4-dichlorophenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4566008
(2S)-2-N-(3-acetamidophenyl)-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1468971
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758168
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662324
1-N-(3,4-difluorophenyl)-2-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42764745
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 4558190

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide (CID 3258483) is 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide is O=C(Nc1nnc(-c2ccc(Br)cc2)s1)C1CCCN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is ZGIQEZOBGPSBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O2S/c21-13-8-6-12(7-9-13)18-25-26-19(30-18)24-17(28)16-5-2-10-27(16)20(29)23-15-4-1-3-14(22)11-15/h1,3-4,6-9,11,16H,2,5,10H2,(H,23,29)(H,24,26,28).
What are the key properties of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide?
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 506.81 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3258483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).