4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide

C21H20BrClN4O2S — CID 4317795

IUPAC4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrClN4O2S/c1-2-12-27(20(29)15-3-7-16(22)8-4-15)13-11-18(28)24-21-26-25-19(30-21)14-5-9-17(23)10-6-14/h3-10H,2,11-13H2,1H3,(H,24,26,28)
InChIKeyAYEYRDUPWMUYEB-UHFFFAOYSA-N
MW507.84 g/mol
LogP5.50
Rot. Bonds8

About 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide

4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide (PubChem CID 4317795) has the molecular formula C21H20BrClN4O2S and a molecular weight of 507.84 g/mol. Its IUPAC name is 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
PubChem CID4317795
Molecular FormulaC21H20BrClN4O2S
Molecular Weight507.84 g/mol
Exact Mass506.02
IUPAC Name4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrClN4O2S/c1-2-12-27(20(29)15-3-7-16(22)8-4-15)13-11-18(28)24-21-26-25-19(30-21)14-5-9-17(23)10-6-14/h3-10H,2,11-13H2,1H3,(H,24,26,28)
InChIKeyAYEYRDUPWMUYEB-UHFFFAOYSA-N
XLogP5.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 4044504
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3-methoxy-N-propylbenzamide
CID 42736418
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 16813800
3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736687
N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-butoxy-N-(2-methoxyethyl)benzamide
CID 42737325
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42736919
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729806

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide?
The IUPAC name of 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide (CID 4317795) is 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide.
What is the SMILES notation for 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide?
The canonical SMILES for 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide is CCCN(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide?
The InChIKey is AYEYRDUPWMUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O2S/c1-2-12-27(20(29)15-3-7-16(22)8-4-15)13-11-18(28)24-21-26-25-19(30-21)14-5-9-17(23)10-6-14/h3-10H,2,11-13H2,1H3,(H,24,26,28).
What are the key properties of 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide?
4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide has a molecular weight of 507.84 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide is sourced from PubChem (CID 4317795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).