N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

C25H28ClN3O5S2 — CID 139029780

IUPACN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
SMILESCSCCC(NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C25H28ClN3O5S2/c1-15-13-19(30)21(32)22(33-15)25(8-11-36-12-9-25)14-20(31)27-18(7-10-35-2)24-28-23(29-34-24)16-3-5-17(26)6-4-16/h3-6,13,18,32H,7-12,14H2,1-2H3,(H,27,31)
InChIKeyFLECWOXMNKRBCN-UHFFFAOYSA-N
MW550.10 g/mol
LogP5.12
Rot. Bonds9

About N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (PubChem CID 139029780) has the molecular formula C25H28ClN3O5S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
PubChem CID139029780
Molecular FormulaC25H28ClN3O5S2
Molecular Weight550.10 g/mol
Exact Mass549.12
IUPAC NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
SMILESCSCCC(NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C25H28ClN3O5S2/c1-15-13-19(30)21(32)22(33-15)25(8-11-36-12-9-25)14-20(31)27-18(7-10-35-2)24-28-23(29-34-24)16-3-5-17(26)6-4-16/h3-6,13,18,32H,7-12,14H2,1-2H3,(H,27,31)
InChIKeyFLECWOXMNKRBCN-UHFFFAOYSA-N
XLogP5.12
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide with MolForge

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Related Compounds

2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]acetamide
CID 139029853
2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]acetamide
CID 139029775
4-[5-[(1R)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 136775553
(9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135551
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 125122472
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]-4-methylbenzamide
CID 51064975
(1R)-1-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909386
4-[5-[(1S)-1-amino-3-methylsulfanylpropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136809961
4-[5-(1-amino-3-methylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136810022
(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057298
3-methylsulfanyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43525364
2-(2,4-dichlorophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 49179679

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (CID 139029780) is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is CSCCC(NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
The InChIKey is FLECWOXMNKRBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S2/c1-15-13-19(30)21(32)22(33-15)25(8-11-36-12-9-25)14-20(31)27-18(7-10-35-2)24-28-23(29-34-24)16-3-5-17(26)6-4-16/h3-6,13,18,32H,7-12,14H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide has a molecular weight of 550.10 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is sourced from PubChem (CID 139029780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).