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

C22H22BrN5O4S — CID 42662324

IUPAC2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c(OC)c1
InChIInChI=1S/C22H22BrN5O4S/c1-31-15-9-10-16(18(12-15)32-2)24-22(30)28-11-3-4-17(28)19(29)25-21-27-26-20(33-21)13-5-7-14(23)8-6-13/h5-10,12,17H,3-4,11H2,1-2H3,(H,24,30)(H,25,27,29)
InChIKeyCWVBCIWOMAVNQK-UHFFFAOYSA-N
MW532.42 g/mol
LogP4.62
Rot. Bonds6

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

2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 42662324) has the molecular formula C22H22BrN5O4S and a molecular weight of 532.42 g/mol. Its IUPAC name is 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID42662324
Molecular FormulaC22H22BrN5O4S
Molecular Weight532.42 g/mol
Exact Mass531.06
IUPAC Name2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c(OC)c1
InChIInChI=1S/C22H22BrN5O4S/c1-31-15-9-10-16(18(12-15)32-2)24-22(30)28-11-3-4-17(28)19(29)25-21-27-26-20(33-21)13-5-7-14(23)8-6-13/h5-10,12,17H,3-4,11H2,1-2H3,(H,24,30)(H,25,27,29)
InChIKeyCWVBCIWOMAVNQK-UHFFFAOYSA-N
XLogP4.62
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-(2,4-dimethoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 4272919
2-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 42662304
1-N-(2-methoxyphenyl)-2-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758057
2-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 42758075
(2R)-2-N-(2,4-dimethoxyphenyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468706
1-(2-bromobenzoyl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4234848
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(3-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3258483
1-N-(2,6-dimethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758134
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757600
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 42757770
1-N-(3-ethylphenyl)-2-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 42758138
2-N-(2,4-dimethoxyphenyl)-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230202

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 42662324) is 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide is COc1ccc(NC(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c(OC)c1.
What is the InChIKey of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is CWVBCIWOMAVNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4S/c1-31-15-9-10-16(18(12-15)32-2)24-22(30)28-11-3-4-17(28)19(29)25-21-27-26-20(33-21)13-5-7-14(23)8-6-13/h5-10,12,17H,3-4,11H2,1-2H3,(H,24,30)(H,25,27,29).
What are the key properties of 2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
2-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-N-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 532.42 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 42662324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).