N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H17ClN4O3S — CID 1130152

IUPACN-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-25-15-8-6-13(7-9-15)20-10-17-22-23-18(26-17)27-11-16(24)21-14-4-2-12(19)3-5-14/h2-9,20H,10-11H2,1H3,(H,21,24)
InChIKeyBROXWIPPHKVKCC-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.07
Rot. Bonds8

About N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 1130152) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID1130152
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC NameN-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C18H17ClN4O3S/c1-25-15-8-6-13(7-9-15)20-10-17-22-23-18(26-17)27-11-16(24)21-14-4-2-12(19)3-5-14/h2-9,20H,10-11H2,1H3,(H,21,24)
InChIKeyBROXWIPPHKVKCC-UHFFFAOYSA-N
XLogP4.07
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8708507
N-(2,3-dimethylphenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1170145
N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502151
methyl 4-[[2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 1164607
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
CID 4154094
N-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-4-methoxyaniline
CID 1133978
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43952745
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651
N-[4-(4-chlorophenoxy)phenyl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3255852

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 1130152) is N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BROXWIPPHKVKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-25-15-8-6-13(7-9-15)20-10-17-22-23-18(26-17)27-11-16(24)21-14-4-2-12(19)3-5-14/h2-9,20H,10-11H2,1H3,(H,21,24).
What are the key properties of N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 404.88 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-[(4-methoxyanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1130152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).