N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

C25H21N4O4S+ — CID 53292900

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C25H20N4O4S/c1-2-21(34-24-25(31)33-28-29(24)18-8-4-3-5-9-18)22(30)26-17-14-12-16(13-15-17)23-27-19-10-6-7-11-20(19)32-23/h3-15,21H,2H2,1H3,(H-,26,27,28,30,31)/p+1
InChIKeyXOIYCTFCSZNFAW-UHFFFAOYSA-O
MW473.53 g/mol
LogP4.56
Rot. Bonds7

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (PubChem CID 53292900) has the molecular formula C25H21N4O4S+ and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
PubChem CID53292900
Molecular FormulaC25H21N4O4S+
Molecular Weight473.53 g/mol
Exact Mass473.13
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
SMILESCCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C25H20N4O4S/c1-2-21(34-24-25(31)33-28-29(24)18-8-4-3-5-9-18)22(30)26-17-14-12-16(13-15-17)23-27-19-10-6-7-11-20(19)32-23/h3-15,21H,2H2,1H3,(H-,26,27,28,30,31)/p+1
InChIKeyXOIYCTFCSZNFAW-UHFFFAOYSA-O
XLogP4.56
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293082
N-(4-ethoxyphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293240
N-(3,4-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293336
2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 53292976
2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
CID 18894376
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]-N-(4-methylphenyl)butanamide
CID 53293140
N-(2,6-dimethylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide
CID 53293248
N-(4-acetamidophenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292848
(2S)-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-2-phenylbutanamide
CID 7374034
N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902870
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55493163

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide (CID 53292900) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is CCC(Sc1c(=O)o[nH][n+]1-c1ccccc1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
The InChIKey is XOIYCTFCSZNFAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20N4O4S/c1-2-21(34-24-25(31)33-28-29(24)18-8-4-3-5-9-18)22(30)26-17-14-12-16(13-15-17)23-27-19-10-6-7-11-20(19)32-23/h3-15,21H,2H2,1H3,(H-,26,27,28,30,31)/p+1.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide has a molecular weight of 473.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]butanamide is sourced from PubChem (CID 53292900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).