N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide

C23H25BrN4O2S — CID 42736919

IUPACN-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
SMILESCC(C)C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)CCc1ccccc1
InChIInChI=1S/C23H25BrN4O2S/c1-16(2)22(30)28(14-12-17-6-4-3-5-7-17)15-13-20(29)25-23-27-26-21(31-23)18-8-10-19(24)11-9-18/h3-11,16H,12-15H2,1-2H3,(H,25,27,29)
InChIKeyDYJXBVVFWYKPFL-UHFFFAOYSA-N
MW501.45 g/mol
LogP5.02
Rot. Bonds9

About N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide

N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide (PubChem CID 42736919) has the molecular formula C23H25BrN4O2S and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound NameN-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
PubChem CID42736919
Molecular FormulaC23H25BrN4O2S
Molecular Weight501.45 g/mol
Exact Mass500.09
IUPAC NameN-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
SMILESCC(C)C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)CCc1ccccc1
InChIInChI=1S/C23H25BrN4O2S/c1-16(2)22(30)28(14-12-17-6-4-3-5-7-17)15-13-20(29)25-23-27-26-21(31-23)18-8-10-19(24)11-9-18/h3-11,16H,12-15H2,1-2H3,(H,25,27,29)
InChIKeyDYJXBVVFWYKPFL-UHFFFAOYSA-N
XLogP5.02
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
3-methyl-N-[3-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)butanamide
CID 42737129
3,5-dimethoxy-N-[3-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-(2-phenylethyl)benzamide
CID 42737171
3-(dimethylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19256762
3-[benzyl(ethylcarbamoyl)amino]-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42736996
3-[(4-bromophenyl)sulfonyl-propylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42736687
3-[butylcarbamoyl(2-phenylethyl)amino]-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42737344
4-bromo-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-N-propylbenzamide
CID 4317795
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]-3-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]propanamide
CID 42737034
N-benzyl-N-[3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]cyclopropanecarboxamide
CID 5224848
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729811

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide?
The IUPAC name of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide (CID 42736919) is N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide.
What is the SMILES notation for N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide?
The canonical SMILES for N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide is CC(C)C(=O)N(CCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)CCc1ccccc1.
What is the InChIKey of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide?
The InChIKey is DYJXBVVFWYKPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2S/c1-16(2)22(30)28(14-12-17-6-4-3-5-7-17)15-13-20(29)25-23-27-26-21(31-23)18-8-10-19(24)11-9-18/h3-11,16H,12-15H2,1-2H3,(H,25,27,29).
What are the key properties of N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide?
N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide has a molecular weight of 501.45 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 42736919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).