N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C19H17BrN4O3S — CID 24593146

IUPACN-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccc(Br)cc2)o1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H17BrN4O3S/c20-15-8-6-14(7-9-15)17-23-24-19(27-17)28-11-10-16(25)22-18(26)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,21,22,25,26)
InChIKeyMVSQJFGOORPDSH-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.01
Rot. Bonds7

About N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 24593146) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID24593146
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC NameN-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-c2ccc(Br)cc2)o1)NC(=O)NCc1ccccc1
InChIInChI=1S/C19H17BrN4O3S/c20-15-8-6-14(7-9-15)17-23-24-19(27-17)28-11-10-16(25)22-18(26)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,21,22,25,26)
InChIKeyMVSQJFGOORPDSH-UHFFFAOYSA-N
XLogP4.01
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7556696
N-(benzylcarbamoyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 51106410
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 112775024
(2R)-N-(benzylcarbamoyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8553430
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
N-[(2-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 51303445
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2192202
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112775013
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
N-benzyl-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 758301

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 24593146) is N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is O=C(CCSc1nnc(-c2ccc(Br)cc2)o1)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is MVSQJFGOORPDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c20-15-8-6-14(7-9-15)17-23-24-19(27-17)28-11-10-16(25)22-18(26)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,21,22,25,26).
What are the key properties of N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 461.34 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24593146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).