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

C22H21BrN4O2S — CID 42757596

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
SMILESCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-2-14-5-7-16(8-6-14)21(29)27-13-3-4-18(27)19(28)24-22-26-25-20(30-22)15-9-11-17(23)12-10-15/h5-12,18H,2-4,13H2,1H3,(H,24,26,28)
InChIKeyKUENKMZWKWCPQS-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.77
Rot. Bonds5

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 42757596) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID42757596
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide
SMILESCCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C22H21BrN4O2S/c1-2-14-5-7-16(8-6-14)21(29)27-13-3-4-18(27)19(28)24-22-26-25-20(30-22)15-9-11-17(23)12-10-15/h5-12,18H,2-4,13H2,1H3,(H,24,26,28)
InChIKeyKUENKMZWKWCPQS-UHFFFAOYSA-N
XLogP4.77
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 4529748
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-butoxybenzoyl)pyrrolidine-2-carboxamide
CID 42757600
(2S)-1-(4-phenylbenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 93099947
1-(4-butylbenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3380813
1-(4-butoxybenzoyl)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 42662187
1-N-(4-ethylphenyl)-2-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 5145787
(2R)-1-benzoyl-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 7356490
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
1-(3-fluorobenzoyl)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3902070
1-(4-butylbenzoyl)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 4656356
1-(3,4-dichlorobenzoyl)-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 3464780
1-(3,5-dichlorobenzoyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 42757512

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide (CID 42757596) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide is CCc1ccc(C(=O)N2CCCC2C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is KUENKMZWKWCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-2-14-5-7-16(8-6-14)21(29)27-13-3-4-18(27)19(28)24-22-26-25-20(30-22)15-9-11-17(23)12-10-15/h5-12,18H,2-4,13H2,1H3,(H,24,26,28).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 485.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-ethylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42757596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).