N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide

C20H21N3O2S2 — CID 43974113

IUPACN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESCSc1ccc(Cc2nnc(NC(=O)CCCSc3ccccc3)o2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-26-16-11-9-15(10-12-16)14-19-22-23-20(25-19)21-18(24)8-5-13-27-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,23,24)
InChIKeySWNTVTAVCYUXCH-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.89
Rot. Bonds9

About N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide

N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide (PubChem CID 43974113) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
PubChem CID43974113
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide
SMILESCSc1ccc(Cc2nnc(NC(=O)CCCSc3ccccc3)o2)cc1
InChIInChI=1S/C20H21N3O2S2/c1-26-16-11-9-15(10-12-16)14-19-22-23-20(25-19)21-18(24)8-5-13-27-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,23,24)
InChIKeySWNTVTAVCYUXCH-UHFFFAOYSA-N
XLogP4.89
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzyl-1,3,4-oxadiazol-2-yl)-4-phenylsulfanylbutanamide
CID 16917444
4-(benzenesulfonyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974118
3-(4-methoxyphenyl)sulfanyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974124
4-(4-methylphenyl)sulfanyl-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43973570
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 16917950
2-(4-methylphenyl)-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974150
4-(4-chlorophenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974931
N-[5-[(4-ethylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 43975482
3-(4-chlorophenyl)sulfonyl-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974095
2,6-difluoro-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974057
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanamide
CID 43973771
3-(4-chlorophenyl)sulfanyl-N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 43974366

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide (CID 43974113) is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide is CSc1ccc(Cc2nnc(NC(=O)CCCSc3ccccc3)o2)cc1.
What is the InChIKey of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
The InChIKey is SWNTVTAVCYUXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-26-16-11-9-15(10-12-16)14-19-22-23-20(25-19)21-18(24)8-5-13-27-17-6-3-2-4-7-17/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,21,23,24).
What are the key properties of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide?
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide has a molecular weight of 399.54 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 43974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).