3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

C20H21BrN4O3S2 — CID 42736687

IUPAC3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O3S2/c1-2-13-25(30(27,28)17-10-8-16(21)9-11-17)14-12-18(26)22-20-24-23-19(29-20)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,24,26)
InChIKeyNGNXSWBMTQSZDP-UHFFFAOYSA-N
MW509.45 g/mol
LogP4.40
Rot. Bonds9

About 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide

3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 42736687) has the molecular formula C20H21BrN4O3S2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID42736687
Molecular FormulaC20H21BrN4O3S2
Molecular Weight509.45 g/mol
Exact Mass508.02
IUPAC Name3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCN(CCC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN4O3S2/c1-2-13-25(30(27,28)17-10-8-16(21)9-11-17)14-12-18(26)22-20-24-23-19(29-20)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,24,26)
InChIKeyNGNXSWBMTQSZDP-UHFFFAOYSA-N
XLogP4.40
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[benzenesulfonyl(propyl)amino]-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736707
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100559440
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484
3-[butylcarbamoyl(propyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736627
3-[(3-methylphenyl)carbamoyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736629
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4317795
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42736919
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
3-[4-(diethylsulfamoyl)phenyl]-N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 55922761

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide (CID 42736687) is 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is CCCN(CCC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is NGNXSWBMTQSZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S2/c1-2-13-25(30(27,28)17-10-8-16(21)9-11-17)14-12-18(26)22-20-24-23-19(29-20)15-6-4-3-5-7-15/h3-11H,2,12-14H2,1H3,(H,22,24,26).
What are the key properties of 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide?
3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 509.45 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 42736687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).